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

C32H52O2 — CID 5352715

IUPAC[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C32H52O2/c1-7-8-9-10-11-12-13-14-15-21-31(33)34-26-24-28(3)19-16-18-27(2)22-23-30-29(4)20-17-25-32(30,5)6/h16,18-19,22-24H,7-15,17,20-21,25-26H2,1-6H3/b19-16+,23-22+,27-18+,28-24+
InChIKeyZGISOPBIAXHOTQ-OUGXGHBNSA-N
MW468.77 g/mol
LogP9.98
Rot. Bonds16

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

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dodecanoate (PubChem CID 5352715) has the molecular formula C32H52O2 and a molecular weight of 468.77 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] dodecanoate.

Molecular Properties

Compound Name[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dodecanoate
PubChem CID5352715
Molecular FormulaC32H52O2
Molecular Weight468.77 g/mol
Exact Mass468.40
IUPAC Name[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C32H52O2/c1-7-8-9-10-11-12-13-14-15-21-31(33)34-26-24-28(3)19-16-18-27(2)22-23-30-29(4)20-17-25-32(30,5)6/h16,18-19,22-24H,7-15,17,20-21,25-26H2,1-6H3/b19-16+,23-22+,27-18+,28-24+
InChIKeyZGISOPBIAXHOTQ-OUGXGHBNSA-N
XLogP9.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.77
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dodecanoate?
The IUPAC name of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dodecanoate (CID 5352715) is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dodecanoate.
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] dodecanoate?
The canonical SMILES for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dodecanoate is CCCCCCCCCCCC(=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] dodecanoate?
The InChIKey is ZGISOPBIAXHOTQ-OUGXGHBNSA-N. The full InChI is InChI=1S/C32H52O2/c1-7-8-9-10-11-12-13-14-15-21-31(33)34-26-24-28(3)19-16-18-27(2)22-23-30-29(4)20-17-25-32(30,5)6/h16,18-19,22-24H,7-15,17,20-21,25-26H2,1-6H3/b19-16+,23-22+,27-18+,28-24+.
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] dodecanoate?
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dodecanoate has a molecular weight of 468.77 g/mol, XLogP of 9.98, 16 rotatable bonds, 0 hydrogen bond donors, and 2 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] dodecanoate is sourced from PubChem (CID 5352715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).