1-[(3R)-3-cyclopropyl-2-methylbutyl]-3,6-dimethyl-4-[[5-methyl-4-(4-methylhexyl)cyclohex-3-en-1-yl]sulfanylmethyl]cyclohexene

C31H54S — CID 71052562

About 1-[(3R)-3-cyclopropyl-2-methylbutyl]-3,6-dimethyl-4-[[5-methyl-4-(4-methylhexyl)cyclohex-3-en-1-yl]sulfanylmethyl]cyclohexene

1-[(3R)-3-cyclopropyl-2-methylbutyl]-3,6-dimethyl-4-[[5-methyl-4-(4-methylhexyl)cyclohex-3-en-1-yl]sulfanylmethyl]cyclohexene (PubChem CID 71052562) has the molecular formula C31H54S and a molecular weight of 458.84 g/mol. Its IUPAC name is 1-[(3R)-3-cyclopropyl-2-methylbutyl]-3,6-dimethyl-4-[[5-methyl-4-(4-methylhexyl)cyclohex-3-en-1-yl]sulfanylmethyl]cyclohexene.

Molecular Properties

• Compound Name: 1-[(3R)-3-cyclopropyl-2-methylbutyl]-3,6-dimethyl-4-[[5-methyl-4-(4-methylhexyl)cyclohex-3-en-1-yl]sulfanylmethyl]cyclohexene
• PubChem CID: 71052562
• Molecular Formula: C31H54S
• Molecular Weight: 458.84 g/mol
• Exact Mass: 458.39
• IUPAC Name: 1-[(3R)-3-cyclopropyl-2-methylbutyl]-3,6-dimethyl-4-[[5-methyl-4-(4-methylhexyl)cyclohex-3-en-1-yl]sulfanylmethyl]cyclohexene
• SMILES: CCC(C)CCCC1=CCC(SCC2CC(C)C(CC(C)[C@@H](C)C3CC3)=CC2C)CC1C
• InChI: InChI=1S/C31H54S/c1-8-21(2)10-9-11-27-14-15-31(19-25(27)6)32-20-30-18-23(4)29(17-24(30)5)16-22(3)26(7)28-12-13-28/h14,17,21-26,28,30-31H,8-13,15-16,18-20H2,1-7H3/t21?,22?,23?,24?,25?,26-,30?,31?/m1/s1
• InChIKey: BZWKEQOOUMNCLM-IFAURRMKSA-N
• XLogP: 9.95
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.84
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-cyclopropyl-2-methylbutyl]-3,6-dimethyl-4-[[5-methyl-4-(4-methylhexyl)cyclohex-3-en-1-yl]sulfanylmethyl]cyclohexene?

The IUPAC name of 1-[(3R)-3-cyclopropyl-2-methylbutyl]-3,6-dimethyl-4-[[5-methyl-4-(4-methylhexyl)cyclohex-3-en-1-yl]sulfanylmethyl]cyclohexene (CID 71052562) is 1-[(3R)-3-cyclopropyl-2-methylbutyl]-3,6-dimethyl-4-[[5-methyl-4-(4-methylhexyl)cyclohex-3-en-1-yl]sulfanylmethyl]cyclohexene.

What is the SMILES notation for 1-[(3R)-3-cyclopropyl-2-methylbutyl]-3,6-dimethyl-4-[[5-methyl-4-(4-methylhexyl)cyclohex-3-en-1-yl]sulfanylmethyl]cyclohexene?

The canonical SMILES for 1-[(3R)-3-cyclopropyl-2-methylbutyl]-3,6-dimethyl-4-[[5-methyl-4-(4-methylhexyl)cyclohex-3-en-1-yl]sulfanylmethyl]cyclohexene is CCC(C)CCCC1=CCC(SCC2CC(C)C(CC(C)[C@@H](C)C3CC3)=CC2C)CC1C.

What is the InChIKey of 1-[(3R)-3-cyclopropyl-2-methylbutyl]-3,6-dimethyl-4-[[5-methyl-4-(4-methylhexyl)cyclohex-3-en-1-yl]sulfanylmethyl]cyclohexene?

The InChIKey is BZWKEQOOUMNCLM-IFAURRMKSA-N. The full InChI is InChI=1S/C31H54S/c1-8-21(2)10-9-11-27-14-15-31(19-25(27)6)32-20-30-18-23(4)29(17-24(30)5)16-22(3)26(7)28-12-13-28/h14,17,21-26,28,30-31H,8-13,15-16,18-20H2,1-7H3/t21?,22?,23?,24?,25?,26-,30?,31?/m1/s1.

What are the key properties of 1-[(3R)-3-cyclopropyl-2-methylbutyl]-3,6-dimethyl-4-[[5-methyl-4-(4-methylhexyl)cyclohex-3-en-1-yl]sulfanylmethyl]cyclohexene?

1-[(3R)-3-cyclopropyl-2-methylbutyl]-3,6-dimethyl-4-[[5-methyl-4-(4-methylhexyl)cyclohex-3-en-1-yl]sulfanylmethyl]cyclohexene has a molecular weight of 458.84 g/mol, XLogP of 9.95, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-cyclopropyl-2-methylbutyl]-3,6-dimethyl-4-[[5-methyl-4-(4-methylhexyl)cyclohex-3-en-1-yl]sulfanylmethyl]cyclohexene is sourced from PubChem (CID 71052562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).