6-methoxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one

C41H52O2 — CID 74052315

About 6-methoxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one

6-methoxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one (PubChem CID 74052315) has the molecular formula C41H52O2 and a molecular weight of 576.87 g/mol. Its IUPAC name is 6-methoxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 6-methoxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
• PubChem CID: 74052315
• Molecular Formula: C41H52O2
• Molecular Weight: 576.87 g/mol
• Exact Mass: 576.40
• IUPAC Name: 6-methoxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
• SMILES: COC1CC(C)(C)C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=Cc2ccc(C)c(C)c2C)=C(C)C1=O
• InChI: InChI=1S/C41H52O2/c1-29(18-14-20-31(3)22-25-37-26-24-33(5)34(6)35(37)7)16-12-13-17-30(2)19-15-21-32(4)23-27-38-36(8)40(42)39(43-11)28-41(38,9)10/h12-27,39H,28H2,1-11H3
• InChIKey: OOXBHKYLJNCZTD-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.87
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	0
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 6-methoxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?

The IUPAC name of 6-methoxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one (CID 74052315) is 6-methoxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one.

What is the SMILES notation for 6-methoxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?

The canonical SMILES for 6-methoxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one is COC1CC(C)(C)C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=Cc2ccc(C)c(C)c2C)=C(C)C1=O.

What is the InChIKey of 6-methoxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?

The InChIKey is OOXBHKYLJNCZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52O2/c1-29(18-14-20-31(3)22-25-37-26-24-33(5)34(6)35(37)7)16-12-13-17-30(2)19-15-21-32(4)23-27-38-36(8)40(42)39(43-11)28-41(38,9)10/h12-27,39H,28H2,1-11H3.

What are the key properties of 6-methoxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?

6-methoxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one has a molecular weight of 576.87 g/mol, XLogP of 10.97, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 74052315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).