[(2E,4E,7Z)-6-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate

C23H36O3 — CID 20645518

IUPAC[(2E,4E,7Z)-6-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate
SMILESCOC(/C=C/C(C)=C/COC(C)=O)/C(C)=C\CC1=C(C)CCCC1(C)C
InChIInChI=1S/C23H36O3/c1-17(14-16-26-20(4)24)10-13-22(25-7)19(3)11-12-21-18(2)9-8-15-23(21,5)6/h10-11,13-14,22H,8-9,12,15-16H2,1-7H3/b13-10+,17-14+,19-11-
InChIKeyUDFOAQMVRNEFNE-SQHUQLSSSA-N
MW360.54 g/mol
LogP5.93
Rot. Bonds8

About [(2E,4E,7Z)-6-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate

[(2E,4E,7Z)-6-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate (PubChem CID 20645518) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is [(2E,4E,7Z)-6-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate.

Molecular Properties

Compound Name[(2E,4E,7Z)-6-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate
PubChem CID20645518
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name[(2E,4E,7Z)-6-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate
SMILESCOC(/C=C/C(C)=C/COC(C)=O)/C(C)=C\CC1=C(C)CCCC1(C)C
InChIInChI=1S/C23H36O3/c1-17(14-16-26-20(4)24)10-13-22(25-7)19(3)11-12-21-18(2)9-8-15-23(21,5)6/h10-11,13-14,22H,8-9,12,15-16H2,1-7H3/b13-10+,17-14+,19-11-
InChIKeyUDFOAQMVRNEFNE-SQHUQLSSSA-N
XLogP5.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Retinol, acetate
CID 638034
Hydroprene
CID 5372477
S-Hydroprene
CID 5282198
Phytyl acetate
CID 637195
Phytol, acetate
CID 6428538
alpha-Isomethylionyl acetate
CID 6437467
Retinyl Retinoate
CID 10303376
Zuretinol Acetate
CID 10245972
beta-Ionyl acetate
CID 90720
Ethyl beta-apo-8'-carotenoate
CID 6391647
Retinyl propionate
CID 6394572
Methyl retinoate
CID 5378821

Frequently Asked Questions

What is the IUPAC name of [(2E,4E,7Z)-6-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate?
The IUPAC name of [(2E,4E,7Z)-6-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate (CID 20645518) is [(2E,4E,7Z)-6-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate.
What is the SMILES notation for [(2E,4E,7Z)-6-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate?
The canonical SMILES for [(2E,4E,7Z)-6-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate is COC(/C=C/C(C)=C/COC(C)=O)/C(C)=C\CC1=C(C)CCCC1(C)C.
What is the InChIKey of [(2E,4E,7Z)-6-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate?
The InChIKey is UDFOAQMVRNEFNE-SQHUQLSSSA-N. The full InChI is InChI=1S/C23H36O3/c1-17(14-16-26-20(4)24)10-13-22(25-7)19(3)11-12-21-18(2)9-8-15-23(21,5)6/h10-11,13-14,22H,8-9,12,15-16H2,1-7H3/b13-10+,17-14+,19-11-.
What are the key properties of [(2E,4E,7Z)-6-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate?
[(2E,4E,7Z)-6-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate has a molecular weight of 360.54 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E,7Z)-6-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate is sourced from PubChem (CID 20645518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).