[(2E,6E,8E)-4-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate

C24H36O4 — CID 11811166

IUPAC[(2E,6E,8E)-4-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate
SMILESCC(=O)OC/C=C(\C)C(C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)OC(C)=O
InChIInChI=1S/C24H36O4/c1-17(10-12-22-18(2)9-8-15-24(22,6)7)11-13-23(28-21(5)26)19(3)14-16-27-20(4)25/h10-12,14,23H,8-9,13,15-16H2,1-7H3/b12-10+,17-11+,19-14+
InChIKeyCVNLXKQTDTWPSS-VDCGPALISA-N
MW388.55 g/mol
LogP5.85
Rot. Bonds8

About [(2E,6E,8E)-4-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate

[(2E,6E,8E)-4-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate (PubChem CID 11811166) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is [(2E,6E,8E)-4-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate.

Molecular Properties

Compound Name[(2E,6E,8E)-4-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate
PubChem CID11811166
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name[(2E,6E,8E)-4-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate
SMILESCC(=O)OC/C=C(\C)C(C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)OC(C)=O
InChIInChI=1S/C24H36O4/c1-17(10-12-22-18(2)9-8-15-24(22,6)7)11-13-23(28-21(5)26)19(3)14-16-27-20(4)25/h10-12,14,23H,8-9,13,15-16H2,1-7H3/b12-10+,17-11+,19-14+
InChIKeyCVNLXKQTDTWPSS-VDCGPALISA-N
XLogP5.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
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
beta-Ionyl acetate, (E)-
CID 5797328
Retinol, 15-acetate, 13-cis-
CID 10359171
1-Penten-3-ol, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, 3-acetate
CID 6450542
all-trans-Carophyll yellow
CID 131751340
[(2R)-2-[(2Z,6E)-3-(acetoxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-5-oxo-2H-furan-3-yl]methyl acetate
CID 6479921

Frequently Asked Questions

What is the IUPAC name of [(2E,6E,8E)-4-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate?
The IUPAC name of [(2E,6E,8E)-4-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate (CID 11811166) is [(2E,6E,8E)-4-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate.
What is the SMILES notation for [(2E,6E,8E)-4-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate?
The canonical SMILES for [(2E,6E,8E)-4-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate is CC(=O)OC/C=C(\C)C(C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)OC(C)=O.
What is the InChIKey of [(2E,6E,8E)-4-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate?
The InChIKey is CVNLXKQTDTWPSS-VDCGPALISA-N. The full InChI is InChI=1S/C24H36O4/c1-17(10-12-22-18(2)9-8-15-24(22,6)7)11-13-23(28-21(5)26)19(3)14-16-27-20(4)25/h10-12,14,23H,8-9,13,15-16H2,1-7H3/b12-10+,17-11+,19-14+.
What are the key properties of [(2E,6E,8E)-4-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate?
[(2E,6E,8E)-4-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate has a molecular weight of 388.55 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E,8E)-4-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate is sourced from PubChem (CID 11811166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).