(5Z,7Z)-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,5,7-tetraen-4-ol

C20H30O — CID 173166138

IUPAC(5Z,7Z)-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,5,7-tetraen-4-ol
SMILESC/C=C(C)\C=C/C(O)=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C20H30O/c1-7-15(2)10-13-19(21)17(4)11-12-18-16(3)9-8-14-20(18,5)6/h7,10-13,21H,8-9,14H2,1-6H3/b12-11?,13-10-,15-7-,19-17?
InChIKeyFSANSCCFXQEDCG-OXKNJESASA-N
MW286.46 g/mol
LogP6.42
Rot. Bonds4

About (5Z,7Z)-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,5,7-tetraen-4-ol

(5Z,7Z)-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,5,7-tetraen-4-ol (PubChem CID 173166138) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (5Z,7Z)-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,5,7-tetraen-4-ol.

Molecular Properties

Compound Name(5Z,7Z)-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,5,7-tetraen-4-ol
PubChem CID173166138
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(5Z,7Z)-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,5,7-tetraen-4-ol
SMILESC/C=C(C)\C=C/C(O)=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C20H30O/c1-7-15(2)10-13-19(21)17(4)11-12-18-16(3)9-8-14-20(18,5)6/h7,10-13,21H,8-9,14H2,1-6H3/b12-11?,13-10-,15-7-,19-17?
InChIKeyFSANSCCFXQEDCG-OXKNJESASA-N
XLogP6.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z,7Z)-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,5,7-tetraen-4-ol?
The IUPAC name of (5Z,7Z)-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,5,7-tetraen-4-ol (CID 173166138) is (5Z,7Z)-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,5,7-tetraen-4-ol.
What is the SMILES notation for (5Z,7Z)-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,5,7-tetraen-4-ol?
The canonical SMILES for (5Z,7Z)-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,5,7-tetraen-4-ol is C/C=C(C)\C=C/C(O)=C(C)C=CC1=C(C)CCCC1(C)C.
What is the InChIKey of (5Z,7Z)-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,5,7-tetraen-4-ol?
The InChIKey is FSANSCCFXQEDCG-OXKNJESASA-N. The full InChI is InChI=1S/C20H30O/c1-7-15(2)10-13-19(21)17(4)11-12-18-16(3)9-8-14-20(18,5)6/h7,10-13,21H,8-9,14H2,1-6H3/b12-11?,13-10-,15-7-,19-17?.
What are the key properties of (5Z,7Z)-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,5,7-tetraen-4-ol?
(5Z,7Z)-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,5,7-tetraen-4-ol has a molecular weight of 286.46 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7Z)-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,5,7-tetraen-4-ol is sourced from PubChem (CID 173166138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).