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

C40H50O3 — CID 163085317

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

6-hydroxy-3-[18-[2-(hydroxymethyl)-3,4-dimethylphenyl]-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 163085317) has the molecular formula C40H50O3 and a molecular weight of 578.84 g/mol. Its IUPAC name is 6-hydroxy-3-[18-[2-(hydroxymethyl)-3,4-dimethylphenyl]-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: 6-hydroxy-3-[18-[2-(hydroxymethyl)-3,4-dimethylphenyl]-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: 163085317
• Molecular Formula: C40H50O3
• Molecular Weight: 578.84 g/mol
• Exact Mass: 578.38
• IUPAC Name: 6-hydroxy-3-[18-[2-(hydroxymethyl)-3,4-dimethylphenyl]-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)C(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=Cc1ccc(C)c(C)c1CO
• InChI: InChI=1S/C40H50O3/c1-28(16-12-18-30(3)20-23-35-24-22-32(5)33(6)36(35)27-41)14-10-11-15-29(2)17-13-19-31(4)21-25-37-34(7)39(43)38(42)26-40(37,8)9/h10-25,38,41-42H,26-27H2,1-9H3
• InChIKey: UCKJRRHYEUZHEE-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.84
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-[18-[2-(hydroxymethyl)-3,4-dimethylphenyl]-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 6-hydroxy-3-[18-[2-(hydroxymethyl)-3,4-dimethylphenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 163085317) is 6-hydroxy-3-[18-[2-(hydroxymethyl)-3,4-dimethylphenyl]-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 6-hydroxy-3-[18-[2-(hydroxymethyl)-3,4-dimethylphenyl]-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 6-hydroxy-3-[18-[2-(hydroxymethyl)-3,4-dimethylphenyl]-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)C(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=Cc1ccc(C)c(C)c1CO.

What is the InChIKey of 6-hydroxy-3-[18-[2-(hydroxymethyl)-3,4-dimethylphenyl]-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 UCKJRRHYEUZHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50O3/c1-28(16-12-18-30(3)20-23-35-24-22-32(5)33(6)36(35)27-41)14-10-11-15-29(2)17-13-19-31(4)21-25-37-34(7)39(43)38(42)26-40(37,8)9/h10-25,38,41-42H,26-27H2,1-9H3.

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

6-hydroxy-3-[18-[2-(hydroxymethyl)-3,4-dimethylphenyl]-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 578.84 g/mol, XLogP of 9.50, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-3-[18-[2-(hydroxymethyl)-3,4-dimethylphenyl]-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 163085317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).