2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadeca-9,11-dienoic acid

C38H60O2 — CID 91191344

About 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadeca-9,11-dienoic acid

2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadeca-9,11-dienoic acid (PubChem CID 91191344) has the molecular formula C38H60O2 and a molecular weight of 548.90 g/mol. Its IUPAC name is 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadeca-9,11-dienoic acid.

Molecular Properties

• Compound Name: 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadeca-9,11-dienoic acid
• PubChem CID: 91191344
• Molecular Formula: C38H60O2
• Molecular Weight: 548.90 g/mol
• Exact Mass: 548.46
• IUPAC Name: 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadeca-9,11-dienoic acid
• SMILES: CCCCCCC=CC=CCCCCCCC(CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C(=O)O
• InChI: InChI=1S/C38H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-35(37(39)40)29-27-32(2)23-21-24-33(3)28-30-36-34(4)25-22-31-38(36,5)6/h12-15,21,23-24,27-28,30,35H,7-11,16-20,22,25-26,29,31H2,1-6H3,(H,39,40)
• InChIKey: HIADTITXVSOBFP-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.90
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadeca-9,11-dienoic acid?

The IUPAC name of 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadeca-9,11-dienoic acid (CID 91191344) is 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadeca-9,11-dienoic acid.

What is the SMILES notation for 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadeca-9,11-dienoic acid?

The canonical SMILES for 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadeca-9,11-dienoic acid is CCCCCCC=CC=CCCCCCCC(CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C(=O)O.

What is the InChIKey of 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadeca-9,11-dienoic acid?

The InChIKey is HIADTITXVSOBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-35(37(39)40)29-27-32(2)23-21-24-33(3)28-30-36-34(4)25-22-31-38(36,5)6/h12-15,21,23-24,27-28,30,35H,7-11,16-20,22,25-26,29,31H2,1-6H3,(H,39,40).

What are the key properties of 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadeca-9,11-dienoic acid?

2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadeca-9,11-dienoic acid has a molecular weight of 548.90 g/mol, XLogP of 12.03, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadeca-9,11-dienoic acid is sourced from PubChem (CID 91191344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).