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

C24H36O4 — CID 15108272

IUPAC[(2E,4E,6E)-8-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate
SMILESCC(=O)OC/C=C(C)/C=C/C=C(\C)C(CC1=C(C)CCCC1(C)C)OC(C)=O
InChIInChI=1S/C24H36O4/c1-17(13-15-27-20(4)25)10-8-11-19(3)23(28-21(5)26)16-22-18(2)12-9-14-24(22,6)7/h8,10-11,13,23H,9,12,14-16H2,1-7H3/b10-8+,17-13+,19-11+
InChIKeyGREYOZFKFJAJJZ-HZAVZBIUSA-N
MW388.55 g/mol
LogP5.85
Rot. Bonds8

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

[(2E,4E,6E)-8-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate (PubChem CID 15108272) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is [(2E,4E,6E)-8-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate.

Molecular Properties

Compound Name[(2E,4E,6E)-8-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate
PubChem CID15108272
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name[(2E,4E,6E)-8-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate
SMILESCC(=O)OC/C=C(C)/C=C/C=C(\C)C(CC1=C(C)CCCC1(C)C)OC(C)=O
InChIInChI=1S/C24H36O4/c1-17(13-15-27-20(4)25)10-8-11-19(3)23(28-21(5)26)16-22-18(2)12-9-14-24(22,6)7/h8,10-11,13,23H,9,12,14-16H2,1-7H3/b10-8+,17-13+,19-11+
InChIKeyGREYOZFKFJAJJZ-HZAVZBIUSA-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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Frequently Asked Questions

What is the IUPAC name of [(2E,4E,6E)-8-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate?
The IUPAC name of [(2E,4E,6E)-8-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate (CID 15108272) is [(2E,4E,6E)-8-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate.
What is the SMILES notation for [(2E,4E,6E)-8-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate?
The canonical SMILES for [(2E,4E,6E)-8-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate is CC(=O)OC/C=C(C)/C=C/C=C(\C)C(CC1=C(C)CCCC1(C)C)OC(C)=O.
What is the InChIKey of [(2E,4E,6E)-8-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate?
The InChIKey is GREYOZFKFJAJJZ-HZAVZBIUSA-N. The full InChI is InChI=1S/C24H36O4/c1-17(13-15-27-20(4)25)10-8-11-19(3)23(28-21(5)26)16-22-18(2)12-9-14-24(22,6)7/h8,10-11,13,23H,9,12,14-16H2,1-7H3/b10-8+,17-13+,19-11+.
What are the key properties of [(2E,4E,6E)-8-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate?
[(2E,4E,6E)-8-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-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,4E,6E)-8-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate is sourced from PubChem (CID 15108272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).