3-[18-(5-hydroxy-2,2,6-trimethylcyclohexyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

C40H56O2 — CID 85392344

About 3-[18-(5-hydroxy-2,2,6-trimethylcyclohexyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

3-[18-(5-hydroxy-2,2,6-trimethylcyclohexyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 85392344) has the molecular formula C40H56O2 and a molecular weight of 568.89 g/mol. Its IUPAC name is 3-[18-(5-hydroxy-2,2,6-trimethylcyclohexyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 3-[18-(5-hydroxy-2,2,6-trimethylcyclohexyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
• PubChem CID: 85392344
• Molecular Formula: C40H56O2
• Molecular Weight: 568.89 g/mol
• Exact Mass: 568.43
• IUPAC Name: 3-[18-(5-hydroxy-2,2,6-trimethylcyclohexyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
• SMILES: CC(C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)C(O)CCC1(C)C
• InChI: InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24,33,35,37,41H,25-28H2,1-10H3
• InChIKey: CBMMHDFSRYRFMK-UHFFFAOYSA-N
• XLogP: 10.69
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.89
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[18-(5-hydroxy-2,2,6-trimethylcyclohexyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?

The IUPAC name of 3-[18-(5-hydroxy-2,2,6-trimethylcyclohexyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 85392344) is 3-[18-(5-hydroxy-2,2,6-trimethylcyclohexyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one.

What is the SMILES notation for 3-[18-(5-hydroxy-2,2,6-trimethylcyclohexyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?

The canonical SMILES for 3-[18-(5-hydroxy-2,2,6-trimethylcyclohexyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one is CC(C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)C(O)CCC1(C)C.

What is the InChIKey of 3-[18-(5-hydroxy-2,2,6-trimethylcyclohexyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?

The InChIKey is CBMMHDFSRYRFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24,33,35,37,41H,25-28H2,1-10H3.

What are the key properties of 3-[18-(5-hydroxy-2,2,6-trimethylcyclohexyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?

3-[18-(5-hydroxy-2,2,6-trimethylcyclohexyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 568.89 g/mol, XLogP of 10.69, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-(5-hydroxy-2,2,6-trimethylcyclohexyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 85392344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).