CAS 4299-57-4|2,3-dimethyl-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione|Plastoquinone|plasto...

General Information

Structure

Molecular Formula

C₅₃H₈₀O₂

Molecular Mass

749.2011

Exact Mass

748.6158318

Charge

InChI

InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+

InChIKey

FKUYMLZIRPABFK-IQSNHBBHSA-N

Canonic Smiles

C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC1=CC(=O)C(=C(C1=O)C)C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C

Isomeric Smiles

CC1=C(C(=O)C(=CC1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C

Calculated Properties

JChem

LogD (pH = 7.4)

16.70

LogD (pH = 5.5)

16.70

Log P

16.70

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

false

Acid pKa

-7.79

Polar Surface Area

34.14

Polarizability

98.70

Molar Refractivity

253.72

LOG S

-17.32

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

2,3-dimethyl-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione

Synonyms

Plastoquinone(all-E)-2,3-dimethyl-5-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatricontanonaenyl)-2,5-cyclohexadiene-1-4-dioneplastoquinone-9Plastoquinone-92,3-dimethyl-5-(solanesyl)-1,4-benzoquinoneKofler's quinoneplastoquinone-9plastoquinone Aplastoquinone 45PQ-9

IUPAC Traditional name

plastoquinone-9

Names and Identifiers

Registration numbers

PubChem CID

Wikipedia Title

CAS Number

PubChem SID