(2E,7E)-2,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol

C20H30O2 — CID 134887936

IUPAC(2E,7E)-2,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol
SMILESCC1=C(C/C=C(\C)C(O)C#C/C=C(\C)CO)C(C)(C)CCC1
InChIInChI=1S/C20H30O2/c1-15(14-21)8-6-10-19(22)17(3)11-12-18-16(2)9-7-13-20(18,4)5/h8,11,19,21-22H,7,9,12-14H2,1-5H3/b15-8+,17-11+
InChIKeyOQAULUWMMVDECR-IOTOLQBXSA-N
MW302.46 g/mol
LogP4.15
Rot. Bonds4

About (2E,7E)-2,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol

(2E,7E)-2,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol (PubChem CID 134887936) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (2E,7E)-2,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol.

Molecular Properties

Compound Name(2E,7E)-2,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol
PubChem CID134887936
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(2E,7E)-2,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol
SMILESCC1=C(C/C=C(\C)C(O)C#C/C=C(\C)CO)C(C)(C)CCC1
InChIInChI=1S/C20H30O2/c1-15(14-21)8-6-10-19(22)17(3)11-12-18-16(2)9-7-13-20(18,4)5/h8,11,19,21-22H,7,9,12-14H2,1-5H3/b15-8+,17-11+
InChIKeyOQAULUWMMVDECR-IOTOLQBXSA-N
XLogP4.15
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2E,7E)-2,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol with MolForge

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Launch Full Analysis

Related Compounds

All-trans-4-hydroxyretinol
CID 6080476
3-Hydroxy-7,8-dihydro-beta-ionol
CID 519379
1-Penten-3-ol, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
CID 109264
(E)-3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
CID 6504386
Retin-3,15-diol
CID 6505649
(3R)-all-trans-3-hydroxyretinol
CID 22797834
1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)pent-1-en-3-ol
CID 6437442
3-Buten-2-ol, 3-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
CID 103499
3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,7-triene-1,6-diol
CID 5463124
Oxenin
CID 6506377
Monocyclofarnesol
CID 11042317
(2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol
CID 10884234

Frequently Asked Questions

What is the IUPAC name of (2E,7E)-2,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol?
The IUPAC name of (2E,7E)-2,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol (CID 134887936) is (2E,7E)-2,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol.
What is the SMILES notation for (2E,7E)-2,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol?
The canonical SMILES for (2E,7E)-2,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol is CC1=C(C/C=C(\C)C(O)C#C/C=C(\C)CO)C(C)(C)CCC1.
What is the InChIKey of (2E,7E)-2,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol?
The InChIKey is OQAULUWMMVDECR-IOTOLQBXSA-N. The full InChI is InChI=1S/C20H30O2/c1-15(14-21)8-6-10-19(22)17(3)11-12-18-16(2)9-7-13-20(18,4)5/h8,11,19,21-22H,7,9,12-14H2,1-5H3/b15-8+,17-11+.
What are the key properties of (2E,7E)-2,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol?
(2E,7E)-2,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol has a molecular weight of 302.46 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7E)-2,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-4-yne-1,6-diol is sourced from PubChem (CID 134887936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).