(2E,4E,6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,6-diol

C20H32O2 — CID 10380340

IUPAC(2E,4E,6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,6-diol
SMILESCC1=C(CC/C(C)=C(O)/C=C/C(C)=C/CO)C(C)(C)CCC1
InChIInChI=1S/C20H32O2/c1-15(12-14-21)8-11-19(22)17(3)9-10-18-16(2)7-6-13-20(18,4)5/h8,11-12,21-22H,6-7,9-10,13-14H2,1-5H3/b11-8+,15-12+,19-17-
InChIKeyXZIAMVCLQTVVSW-KIOYBOEFSA-N
MW304.47 g/mol
LogP5.62
Rot. Bonds6

About (2E,4E,6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,6-diol

(2E,4E,6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,6-diol (PubChem CID 10380340) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (2E,4E,6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,6-diol.

Molecular Properties

Compound Name(2E,4E,6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,6-diol
PubChem CID10380340
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(2E,4E,6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,6-diol
SMILESCC1=C(CC/C(C)=C(O)/C=C/C(C)=C/CO)C(C)(C)CCC1
InChIInChI=1S/C20H32O2/c1-15(12-14-21)8-11-19(22)17(3)9-10-18-16(2)7-6-13-20(18,4)5/h8,11-12,21-22H,6-7,9-10,13-14H2,1-5H3/b11-8+,15-12+,19-17-
InChIKeyXZIAMVCLQTVVSW-KIOYBOEFSA-N
XLogP5.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol
CID 11042317
(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-en-1-ol
CID 5372328
(2E,4E,6R,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol
CID 95560404
(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol
CID 10609084
(2Z,4Z,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienoic acid
CID 5326825
(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 5354043
(2Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 87243014
butanedioic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 173290118
(6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal
CID 165111449
(Z)-N,N,4-trimethyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enamide
CID 10588597
(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-4-en-1-ol
CID 5372327
(E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one
CID 167089610

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,6-diol?
The IUPAC name of (2E,4E,6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,6-diol (CID 10380340) is (2E,4E,6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,6-diol.
What is the SMILES notation for (2E,4E,6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,6-diol?
The canonical SMILES for (2E,4E,6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,6-diol is CC1=C(CC/C(C)=C(O)/C=C/C(C)=C/CO)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,6-diol?
The InChIKey is XZIAMVCLQTVVSW-KIOYBOEFSA-N. The full InChI is InChI=1S/C20H32O2/c1-15(12-14-21)8-11-19(22)17(3)9-10-18-16(2)7-6-13-20(18,4)5/h8,11-12,21-22H,6-7,9-10,13-14H2,1-5H3/b11-8+,15-12+,19-17-.
What are the key properties of (2E,4E,6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,6-diol?
(2E,4E,6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,6-diol has a molecular weight of 304.47 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,6-diol is sourced from PubChem (CID 10380340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).