(2Z,7E)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,7-dien-4-yne-1,6-diol

C19H28O2 — CID 134887928

IUPAC(2Z,7E)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,7-dien-4-yne-1,6-diol
SMILESC/C(C#CC(O)/C(C)=C/CC1=CCCCC1(C)C)=C/CO
InChIInChI=1S/C19H28O2/c1-15(12-14-20)8-11-18(21)16(2)9-10-17-7-5-6-13-19(17,3)4/h7,9,12,18,20-21H,5-6,10,13-14H2,1-4H3/b15-12-,16-9+
InChIKeyYPCQNOREBJZHRB-VHLLIACMSA-N
MW288.43 g/mol
LogP3.76
Rot. Bonds4

About (2Z,7E)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,7-dien-4-yne-1,6-diol

(2Z,7E)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,7-dien-4-yne-1,6-diol (PubChem CID 134887928) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (2Z,7E)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,7-dien-4-yne-1,6-diol.

Molecular Properties

Compound Name(2Z,7E)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,7-dien-4-yne-1,6-diol
PubChem CID134887928
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(2Z,7E)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,7-dien-4-yne-1,6-diol
SMILESC/C(C#CC(O)/C(C)=C/CC1=CCCCC1(C)C)=C/CO
InChIInChI=1S/C19H28O2/c1-15(12-14-20)8-11-18(21)16(2)9-10-17-7-5-6-13-19(17,3)4/h7,9,12,18,20-21H,5-6,10,13-14H2,1-4H3/b15-12-,16-9+
InChIKeyYPCQNOREBJZHRB-VHLLIACMSA-N
XLogP3.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.76
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 (2Z,7E)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,7-dien-4-yne-1,6-diol with MolForge

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Launch Full Analysis

Related Compounds

3-Buten-2-ol, 3-methyl-4-[2,6,6-trimethyl-2-cyclohexen-1-yl]-
CID 5370103
3-Hydroxy-7,8-dihydro-beta-ionol
CID 519379
(E)-3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
CID 6504386
2,6,6-Trimethyl-2-cyclohexen-1-ol
CID 536364
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
(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
(E,2R)-5-tert-butyl-6-methyloct-6-en-3-yne-2,5-diol
CID 134854702
2-Methyl-4-(2,6,6-trimethylcyclohex-1-enyl)but-2-en-1-ol
CID 569166
3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol
CID 76706
3-Methyl-4-(2,6,6-trimethylcyclohex-2-EN-1-YL)but-3-EN-2-OL
CID 155361

Frequently Asked Questions

What is the IUPAC name of (2Z,7E)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,7-dien-4-yne-1,6-diol?
The IUPAC name of (2Z,7E)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,7-dien-4-yne-1,6-diol (CID 134887928) is (2Z,7E)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,7-dien-4-yne-1,6-diol.
What is the SMILES notation for (2Z,7E)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,7-dien-4-yne-1,6-diol?
The canonical SMILES for (2Z,7E)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,7-dien-4-yne-1,6-diol is C/C(C#CC(O)/C(C)=C/CC1=CCCCC1(C)C)=C/CO.
What is the InChIKey of (2Z,7E)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,7-dien-4-yne-1,6-diol?
The InChIKey is YPCQNOREBJZHRB-VHLLIACMSA-N. The full InChI is InChI=1S/C19H28O2/c1-15(12-14-20)8-11-18(21)16(2)9-10-17-7-5-6-13-19(17,3)4/h7,9,12,18,20-21H,5-6,10,13-14H2,1-4H3/b15-12-,16-9+.
What are the key properties of (2Z,7E)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,7-dien-4-yne-1,6-diol?
(2Z,7E)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,7-dien-4-yne-1,6-diol has a molecular weight of 288.43 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,7E)-9-(6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,7-dien-4-yne-1,6-diol is sourced from PubChem (CID 134887928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).