4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzoic acid

C38H46O2 — CID 72731073

About 4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzoic acid

4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzoic acid (PubChem CID 72731073) has the molecular formula C38H46O2 and a molecular weight of 534.78 g/mol. Its IUPAC name is 4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzoic acid
• PubChem CID: 72731073
• Molecular Formula: C38H46O2
• Molecular Weight: 534.78 g/mol
• Exact Mass: 534.35
• IUPAC Name: 4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzoic acid
• SMILES: CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C38H46O2/c1-29(15-10-17-31(3)20-22-34-23-25-35(26-24-34)37(39)40)13-8-9-14-30(2)16-11-18-32(4)21-27-36-33(5)19-12-28-38(36,6)7/h8-11,13-18,20-27H,12,19,28H2,1-7H3,(H,39,40)
• InChIKey: FKLMPYOGGHTOBX-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.78
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzoic acid?

The IUPAC name of 4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzoic acid (CID 72731073) is 4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzoic acid.

What is the SMILES notation for 4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzoic acid?

The canonical SMILES for 4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzoic acid is CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=Cc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzoic acid?

The InChIKey is FKLMPYOGGHTOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O2/c1-29(15-10-17-31(3)20-22-34-23-25-35(26-24-34)37(39)40)13-8-9-14-30(2)16-11-18-32(4)21-27-36-33(5)19-12-28-38(36,6)7/h8-11,13-18,20-27H,12,19,28H2,1-7H3,(H,39,40).

What are the key properties of 4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzoic acid?

4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzoic acid has a molecular weight of 534.78 g/mol, XLogP of 10.93, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzoic acid is sourced from PubChem (CID 72731073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).