[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetyloxypropanoate

C25H36O4 — CID 118086887

IUPAC[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetyloxypropanoate
SMILESCC(=O)OC(C)C(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C25H36O4/c1-18(13-14-23-20(3)12-9-16-25(23,6)7)10-8-11-19(2)15-17-28-24(27)21(4)29-22(5)26/h8,10-11,13-15,21H,9,12,16-17H2,1-7H3/b11-8+,14-13+,18-10+,19-15+
InChIKeyOFZDNPZWNQFZPO-ONOWFSFQSA-N
MW400.56 g/mol
LogP6.01
Rot. Bonds8

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

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetyloxypropanoate (PubChem CID 118086887) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetyloxypropanoate.

Molecular Properties

Compound Name[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetyloxypropanoate
PubChem CID118086887
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetyloxypropanoate
SMILESCC(=O)OC(C)C(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C25H36O4/c1-18(13-14-23-20(3)12-9-16-25(23,6)7)10-8-11-19(2)15-17-28-24(27)21(4)29-22(5)26/h8,10-11,13-15,21H,9,12,16-17H2,1-7H3/b11-8+,14-13+,18-10+,19-15+
InChIKeyOFZDNPZWNQFZPO-ONOWFSFQSA-N
XLogP6.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetyloxypropanoate?
The IUPAC name of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetyloxypropanoate (CID 118086887) is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetyloxypropanoate.
What is the SMILES notation for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetyloxypropanoate?
The canonical SMILES for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetyloxypropanoate is CC(=O)OC(C)C(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetyloxypropanoate?
The InChIKey is OFZDNPZWNQFZPO-ONOWFSFQSA-N. The full InChI is InChI=1S/C25H36O4/c1-18(13-14-23-20(3)12-9-16-25(23,6)7)10-8-11-19(2)15-17-28-24(27)21(4)29-22(5)26/h8,10-11,13-15,21H,9,12,16-17H2,1-7H3/b11-8+,14-13+,18-10+,19-15+.
What are the key properties of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetyloxypropanoate?
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetyloxypropanoate has a molecular weight of 400.56 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetyloxypropanoate is sourced from PubChem (CID 118086887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).