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

C20H32O2 — CID 13135566

IUPAC(2Z,4Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol
SMILESCC1=C(C/C=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/h8-9,11-12,19,21-22H,6-7,10,13-14H2,1-5H3/b11-8-,15-12-,17-9+
InChIKeyFRMVBNPEOHCJAG-MDVWVIHYSA-N
MW304.47 g/mol
LogP4.71
Rot. Bonds6

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

(2Z,4Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol (PubChem CID 13135566) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (2Z,4Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol.

Molecular Properties

Compound Name(2Z,4Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol
PubChem CID13135566
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(2Z,4Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol
SMILESCC1=C(C/C=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/h8-9,11-12,19,21-22H,6-7,10,13-14H2,1-5H3/b11-8-,15-12-,17-9+
InChIKeyFRMVBNPEOHCJAG-MDVWVIHYSA-N
XLogP4.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol?
The IUPAC name of (2Z,4Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol (CID 13135566) is (2Z,4Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol.
What is the SMILES notation for (2Z,4Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol?
The canonical SMILES for (2Z,4Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-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 (2Z,4Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol?
The InChIKey is FRMVBNPEOHCJAG-MDVWVIHYSA-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/h8-9,11-12,19,21-22H,6-7,10,13-14H2,1-5H3/b11-8-,15-12-,17-9+.
What are the key properties of (2Z,4Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol?
(2Z,4Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol has a molecular weight of 304.47 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol is sourced from PubChem (CID 13135566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).