3-methoxy-6-[18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethylcyclohexene

C42H60O2 — CID 72611010

About 3-methoxy-6-[18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethylcyclohexene

3-methoxy-6-[18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethylcyclohexene (PubChem CID 72611010) has the molecular formula C42H60O2 and a molecular weight of 596.94 g/mol. Its IUPAC name is 3-methoxy-6-[18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethylcyclohexene.

Molecular Properties

• Compound Name: 3-methoxy-6-[18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethylcyclohexene
• PubChem CID: 72611010
• Molecular Formula: C42H60O2
• Molecular Weight: 596.94 g/mol
• Exact Mass: 596.46
• IUPAC Name: 3-methoxy-6-[18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethylcyclohexene
• SMILES: COC1C=C(C)C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CC(OC)CC2(C)C)C(C)(C)C1
• InChI: InChI=1S/C42H60O2/c1-31(19-15-21-33(3)23-25-39-35(5)27-37(43-11)29-41(39,7)8)17-13-14-18-32(2)20-16-22-34(4)24-26-40-36(6)28-38(44-12)30-42(40,9)10/h13-27,37-39H,28-30H2,1-12H3
• InChIKey: OZILPOACCXVHBN-UHFFFAOYSA-N
• XLogP: 11.71
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.94
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-methoxy-6-[18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethylcyclohexene (CID 72611010) is 3-methoxy-6-[18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethylcyclohexene.

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

The canonical SMILES for 3-methoxy-6-[18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethylcyclohexene is COC1C=C(C)C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CC(OC)CC2(C)C)C(C)(C)C1.

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

The InChIKey is OZILPOACCXVHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60O2/c1-31(19-15-21-33(3)23-25-39-35(5)27-37(43-11)29-41(39,7)8)17-13-14-18-32(2)20-16-22-34(4)24-26-40-36(6)28-38(44-12)30-42(40,9)10/h13-27,37-39H,28-30H2,1-12H3.

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

3-methoxy-6-[18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethylcyclohexene has a molecular weight of 596.94 g/mol, XLogP of 11.71, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-6-[18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethylcyclohexene is sourced from PubChem (CID 72611010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).