[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-10-acetyloxydec-2-enoate

C32H46O5 — CID 59392553

About [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-10-acetyloxydec-2-enoate

[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-10-acetyloxydec-2-enoate (PubChem CID 59392553) has the molecular formula C32H46O5 and a molecular weight of 510.72 g/mol. Its IUPAC name is [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-10-acetyloxydec-2-enoate.

Molecular Properties

• Compound Name: [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-10-acetyloxydec-2-enoate
• PubChem CID: 59392553
• Molecular Formula: C32H46O5
• Molecular Weight: 510.72 g/mol
• Exact Mass: 510.33
• IUPAC Name: [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-10-acetyloxydec-2-enoate
• SMILES: CC(=O)OCCCCCCC/C=C/C(=O)OC1CCC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=O)=C1C
• InChI: InChI=1S/C32H46O5/c1-25(15-14-16-26(2)21-23-33)18-19-29-27(3)30(20-22-32(29,5)6)37-31(35)17-12-10-8-7-9-11-13-24-36-28(4)34/h12,14-19,21,23,30H,7-11,13,20,22,24H2,1-6H3/b16-14+,17-12+,19-18+,25-15+,26-21+
• InChIKey: AUXPKBDZZOGTOQ-DGCFGCRSSA-N
• XLogP: 7.70
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.72
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-10-acetyloxydec-2-enoate?

The IUPAC name of [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-10-acetyloxydec-2-enoate (CID 59392553) is [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-10-acetyloxydec-2-enoate.

What is the SMILES notation for [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-10-acetyloxydec-2-enoate?

The canonical SMILES for [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-10-acetyloxydec-2-enoate is CC(=O)OCCCCCCC/C=C/C(=O)OC1CCC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=O)=C1C.

What is the InChIKey of [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-10-acetyloxydec-2-enoate?

The InChIKey is AUXPKBDZZOGTOQ-DGCFGCRSSA-N. The full InChI is InChI=1S/C32H46O5/c1-25(15-14-16-26(2)21-23-33)18-19-29-27(3)30(20-22-32(29,5)6)37-31(35)17-12-10-8-7-9-11-13-24-36-28(4)34/h12,14-19,21,23,30H,7-11,13,20,22,24H2,1-6H3/b16-14+,17-12+,19-18+,25-15+,26-21+.

What are the key properties of [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-10-acetyloxydec-2-enoate?

[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-10-acetyloxydec-2-enoate has a molecular weight of 510.72 g/mol, XLogP of 7.70, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-10-acetyloxydec-2-enoate is sourced from PubChem (CID 59392553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).