CAS 1224-78-8|(6Z)-6-[(2E,4E,6E)-3,7-dimethylnona-2,4,6,8-tetraen-1-ylidene]-1,5,5-trimethylcyclohex-1-ene|(6e)-6-[(2e,4e,6e)-3,7-Dimethylnona-2,4,6,8-Tetraenylidene]-1,5,5-Trimethylcyclohexene|(6Z)...

General Information

Structure

Molecular Formula

C₂₀H₂₈

Molecular Mass

268.43632

Exact Mass

268.2191009

Charge

InChI

InChI=1S/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-14H,1,9,15H2,2-6H3/b11-8+,16-10+,17-13+,19-14+

InChIKey

FWNRILWHNGFAIN-SSHGZYQJSA-N

Canonic Smiles

C=C/C(=C/C=C/C(=C/C=C/1\C(=CCCC1(C)C)C)/C)/C

Isomeric Smiles

C/C(=C\C=C\C(=C\C=C\1/C(=CCCC1(C)C)C)\C)/C=C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

5.6708765

LogD (pH = 7.4)

5.6708765

Log P

5.6708765

Molar Refractivity

96.1928

Polarizability

35.57401

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

6.81

LOG S

-5.08

Solubility (Water)

2.23e-03 g/l

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

(6Z)-6-[(2E,4E,6E)-3,7-dimethylnona-2,4,6,8-tetraen-1-ylidene]-1,5,5-trimethylcyclohex-1-ene

Synonyms

(6e)-6-[(2e,4e,6e)-3,7-Dimethylnona-2,4,6,8-Tetraenylidene]-1,5,5-TrimethylcyclohexeneAnhydrovitamin A1trans-Anhydrovitamin AAnhydrovitamin AAnhydroretinolall-trans-Anhydroretinolall-trans-Anhydro RetinolR368(6E)-6-[(2E,4E,6E)-3,7-Dimethyl-2,4,6,8-nonatetraen-1-ylidene]-1,5,5-trimethylcyclohexene

IUPAC Traditional name

(6Z)-6-[(2E,4E,6E)-3,7-dimethylnona-2,4,6,8-tetraen-1-ylidene]-1,5,5-trimethylcyclohex-1-ene

Names and Identifiers

Registration numbers

CAS Number

1224-78-8

PubChem SID

16096607346507241

PubChem CID

5352712

Registration numbers

Properties