2-octaprenylphenol|2-[(2e,6e,10e,14e,18e,22e,26e)-3,7,11,15,19,23,27,31-Octamethyldotriaconta-2,6,10,14,18,22,26,30-Octaenyl]Phenol|2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldot...

General Information

Structure

Molecular Formula

C₄₆H₇₀O

Molecular Mass

639.0474

Exact Mass

638.54266686

Charge

InChI

InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+

InChIKey

VUNQJPPPTJIREN-CMAXTTDKSA-N

Canonic Smiles

C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/Cc1ccccc1O)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C

Isomeric Smiles

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/Cc1ccccc1O)/C)/C)/C)/C)/C)/C)/C)C

Calculated Properties

JChem

LogD (pH = 7.4)

15.01

LogD (pH = 5.5)

15.02

Log P

15.02

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

false

Acid pKa

9.33

Polar Surface Area

20.23

Polarizability

85.50

Molar Refractivity

218.90

LOG S

-15.36

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

2-[(2e,6e,10e,14e,18e,22e,26e)-3,7,11,15,19,23,27,31-Octamethyldotriaconta-2,6,10,14,18,22,26,30-Octaenyl]Phenol2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL]PHENOL2-all-trans-octaprenylphenol2-octaprenylphenol2-Octaprenylphenol

IUPAC name

2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]phenol

IUPAC Traditional name

2-octaprenylphenol

Names and Identifiers

Registration numbers

PubChem SID

4650793316096637626697345

PubChem CID

5280832

UniProt Database