(1S)-4-[(E)-3,7-dimethyloct-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol

C19H34O — CID 165416404

IUPAC(1S)-4-[(E)-3,7-dimethyloct-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCC1=C(/C=C/C(C)CCCC(C)C)C(C)(C)C[C@@H](O)C1
InChIInChI=1S/C19H34O/c1-14(2)8-7-9-15(3)10-11-18-16(4)12-17(20)13-19(18,5)6/h10-11,14-15,17,20H,7-9,12-13H2,1-6H3/b11-10+/t15?,17-/m0/s1
InChIKeyPWUPGTLMLLPSOQ-DRQRFJEQSA-N
MW278.48 g/mol
LogP5.50
Rot. Bonds6

About (1S)-4-[(E)-3,7-dimethyloct-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol

(1S)-4-[(E)-3,7-dimethyloct-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol (PubChem CID 165416404) has the molecular formula C19H34O and a molecular weight of 278.48 g/mol. Its IUPAC name is (1S)-4-[(E)-3,7-dimethyloct-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S)-4-[(E)-3,7-dimethyloct-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol
PubChem CID165416404
Molecular FormulaC19H34O
Molecular Weight278.48 g/mol
Exact Mass278.26
IUPAC Name(1S)-4-[(E)-3,7-dimethyloct-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCC1=C(/C=C/C(C)CCCC(C)C)C(C)(C)C[C@@H](O)C1
InChIInChI=1S/C19H34O/c1-14(2)8-7-9-15(3)10-11-18-16(4)12-17(20)13-19(18,5)6/h10-11,14-15,17,20H,7-9,12-13H2,1-6H3/b11-10+/t15?,17-/m0/s1
InChIKeyPWUPGTLMLLPSOQ-DRQRFJEQSA-N
XLogP5.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.48
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S)-4-[(E)-3,7-dimethyloct-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol with MolForge

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Related Compounds

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Zeinoxanthin
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(3S,3'S)-Zeaxanthin
CID 21772452
Camelliol C
CID 6476390
Rubixanthin
CID 5281252
Xanthophyll
CID 5368396
13,14-Dihydroretinol
CID 446798
Meso-Zeaxanthin
CID 6442658

Frequently Asked Questions

What is the IUPAC name of (1S)-4-[(E)-3,7-dimethyloct-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The IUPAC name of (1S)-4-[(E)-3,7-dimethyloct-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol (CID 165416404) is (1S)-4-[(E)-3,7-dimethyloct-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol.
What is the SMILES notation for (1S)-4-[(E)-3,7-dimethyloct-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The canonical SMILES for (1S)-4-[(E)-3,7-dimethyloct-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol is CC1=C(/C=C/C(C)CCCC(C)C)C(C)(C)C[C@@H](O)C1.
What is the InChIKey of (1S)-4-[(E)-3,7-dimethyloct-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The InChIKey is PWUPGTLMLLPSOQ-DRQRFJEQSA-N. The full InChI is InChI=1S/C19H34O/c1-14(2)8-7-9-15(3)10-11-18-16(4)12-17(20)13-19(18,5)6/h10-11,14-15,17,20H,7-9,12-13H2,1-6H3/b11-10+/t15?,17-/m0/s1.
What are the key properties of (1S)-4-[(E)-3,7-dimethyloct-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
(1S)-4-[(E)-3,7-dimethyloct-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol has a molecular weight of 278.48 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-[(E)-3,7-dimethyloct-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 165416404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).