(2E,5E,8E)-9-(5-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,5,8-trien-1-ol

C22H36O2 — CID 21425189

IUPAC(2E,5E,8E)-9-(5-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,5,8-trien-1-ol
SMILESCCOC1CCC(C)=C(/C=C/C(C)/C=C/C/C(C)=C/CO)C1(C)C
InChIInChI=1S/C22H36O2/c1-7-24-21-14-12-19(4)20(22(21,5)6)13-11-17(2)9-8-10-18(3)15-16-23/h8-9,11,13,15,17,21,23H,7,10,12,14,16H2,1-6H3/b9-8+,13-11+,18-15+
InChIKeyTXIBVMPCVOMDIV-GJINJTICSA-N
MW332.53 g/mol
LogP5.61
Rot. Bonds8

About (2E,5E,8E)-9-(5-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,5,8-trien-1-ol

(2E,5E,8E)-9-(5-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,5,8-trien-1-ol (PubChem CID 21425189) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is (2E,5E,8E)-9-(5-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,5,8-trien-1-ol.

Molecular Properties

Compound Name(2E,5E,8E)-9-(5-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,5,8-trien-1-ol
PubChem CID21425189
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name(2E,5E,8E)-9-(5-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,5,8-trien-1-ol
SMILESCCOC1CCC(C)=C(/C=C/C(C)/C=C/C/C(C)=C/CO)C1(C)C
InChIInChI=1S/C22H36O2/c1-7-24-21-14-12-19(4)20(22(21,5)6)13-11-17(2)9-8-10-18(3)15-16-23/h8-9,11,13,15,17,21,23H,7,10,12,14,16H2,1-6H3/b9-8+,13-11+,18-15+
InChIKeyTXIBVMPCVOMDIV-GJINJTICSA-N
XLogP5.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,5E,8E)-9-(5-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,5,8-trien-1-ol?
The IUPAC name of (2E,5E,8E)-9-(5-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,5,8-trien-1-ol (CID 21425189) is (2E,5E,8E)-9-(5-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,5,8-trien-1-ol.
What is the SMILES notation for (2E,5E,8E)-9-(5-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,5,8-trien-1-ol?
The canonical SMILES for (2E,5E,8E)-9-(5-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,5,8-trien-1-ol is CCOC1CCC(C)=C(/C=C/C(C)/C=C/C/C(C)=C/CO)C1(C)C.
What is the InChIKey of (2E,5E,8E)-9-(5-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,5,8-trien-1-ol?
The InChIKey is TXIBVMPCVOMDIV-GJINJTICSA-N. The full InChI is InChI=1S/C22H36O2/c1-7-24-21-14-12-19(4)20(22(21,5)6)13-11-17(2)9-8-10-18(3)15-16-23/h8-9,11,13,15,17,21,23H,7,10,12,14,16H2,1-6H3/b9-8+,13-11+,18-15+.
What are the key properties of (2E,5E,8E)-9-(5-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,5,8-trien-1-ol?
(2E,5E,8E)-9-(5-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,5,8-trien-1-ol has a molecular weight of 332.53 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E,8E)-9-(5-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,5,8-trien-1-ol is sourced from PubChem (CID 21425189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).