1-[(1S)-1-ethyl-2-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]cyclopentyl]-2,6-dimethylheptan-3-ol

C29H54O2 — CID 71095191

About 1-[(1S)-1-ethyl-2-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]cyclopentyl]-2,6-dimethylheptan-3-ol

1-[(1S)-1-ethyl-2-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]cyclopentyl]-2,6-dimethylheptan-3-ol (PubChem CID 71095191) has the molecular formula C29H54O2 and a molecular weight of 434.75 g/mol. Its IUPAC name is 1-[(1S)-1-ethyl-2-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]cyclopentyl]-2,6-dimethylheptan-3-ol.

Molecular Properties

• Compound Name: 1-[(1S)-1-ethyl-2-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]cyclopentyl]-2,6-dimethylheptan-3-ol
• PubChem CID: 71095191
• Molecular Formula: C29H54O2
• Molecular Weight: 434.75 g/mol
• Exact Mass: 434.41
• IUPAC Name: 1-[(1S)-1-ethyl-2-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]cyclopentyl]-2,6-dimethylheptan-3-ol
• SMILES: CC[C@H](O)CC1=CCC(C2CCC[C@@]2(CC)CC(C)C(O)CCC(C)C)C(C)C1(C)C
• InChI: InChI=1S/C29H54O2/c1-9-24(30)18-23-14-15-25(22(6)28(23,7)8)26-12-11-17-29(26,10-2)19-21(5)27(31)16-13-20(3)4/h14,20-22,24-27,30-31H,9-13,15-19H2,1-8H3/t21?,22?,24-,25?,26?,27?,29-/m0/s1
• InChIKey: DSCNRFIDPZYGLF-NSWCIHTISA-N
• XLogP: 7.78
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.75
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-ethyl-2-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]cyclopentyl]-2,6-dimethylheptan-3-ol?

The IUPAC name of 1-[(1S)-1-ethyl-2-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]cyclopentyl]-2,6-dimethylheptan-3-ol (CID 71095191) is 1-[(1S)-1-ethyl-2-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]cyclopentyl]-2,6-dimethylheptan-3-ol.

What is the SMILES notation for 1-[(1S)-1-ethyl-2-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]cyclopentyl]-2,6-dimethylheptan-3-ol?

The canonical SMILES for 1-[(1S)-1-ethyl-2-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]cyclopentyl]-2,6-dimethylheptan-3-ol is CC[C@H](O)CC1=CCC(C2CCC[C@@]2(CC)CC(C)C(O)CCC(C)C)C(C)C1(C)C.

What is the InChIKey of 1-[(1S)-1-ethyl-2-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]cyclopentyl]-2,6-dimethylheptan-3-ol?

The InChIKey is DSCNRFIDPZYGLF-NSWCIHTISA-N. The full InChI is InChI=1S/C29H54O2/c1-9-24(30)18-23-14-15-25(22(6)28(23,7)8)26-12-11-17-29(26,10-2)19-21(5)27(31)16-13-20(3)4/h14,20-22,24-27,30-31H,9-13,15-19H2,1-8H3/t21?,22?,24-,25?,26?,27?,29-/m0/s1.

What are the key properties of 1-[(1S)-1-ethyl-2-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]cyclopentyl]-2,6-dimethylheptan-3-ol?

1-[(1S)-1-ethyl-2-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]cyclopentyl]-2,6-dimethylheptan-3-ol has a molecular weight of 434.75 g/mol, XLogP of 7.78, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-ethyl-2-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]cyclopentyl]-2,6-dimethylheptan-3-ol is sourced from PubChem (CID 71095191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).