[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (9Z,12Z)-octadeca-9,12-dienoate

C38H58O3 — CID 173087203

About [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (9Z,12Z)-octadeca-9,12-dienoate

[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 173087203) has the molecular formula C38H58O3 and a molecular weight of 562.88 g/mol. Its IUPAC name is [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 173087203
• Molecular Formula: C38H58O3
• Molecular Weight: 562.88 g/mol
• Exact Mass: 562.44
• IUPAC Name: [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C38H58O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-36(39)41-37(40)31-33(3)25-22-24-32(2)28-29-35-34(4)26-23-30-38(35,5)6/h11-12,14-15,22,24-25,28-29,31H,7-10,13,16-21,23,26-27,30H2,1-6H3/b12-11-,15-14-,25-22?,29-28?,32-24?,33-31?
• InChIKey: NSPYSIMRMHHAAV-LAHWBWSXSA-N
• XLogP: 11.40
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.88
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 173087203) is [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C.

What is the InChIKey of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is NSPYSIMRMHHAAV-LAHWBWSXSA-N. The full InChI is InChI=1S/C38H58O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-36(39)41-37(40)31-33(3)25-22-24-32(2)28-29-35-34(4)26-23-30-38(35,5)6/h11-12,14-15,22,24-25,28-29,31H,7-10,13,16-21,23,26-27,30H2,1-6H3/b12-11-,15-14-,25-22?,29-28?,32-24?,33-31?.

What are the key properties of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (9Z,12Z)-octadeca-9,12-dienoate?

[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 562.88 g/mol, XLogP of 11.40, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 173087203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).