[1-(2-hydroxy-2-methylbutyl)-3-methylcyclohexyl] 2,4-dimethyl-2-propan-2-yl-4-sulfanylpentanoate

C₂₂H₄₂O₃S — CID 175624390

About [1-(2-hydroxy-2-methylbutyl)-3-methylcyclohexyl] 2,4-dimethyl-2-propan-2-yl-4-sulfanylpentanoate

[1-(2-hydroxy-2-methylbutyl)-3-methylcyclohexyl] 2,4-dimethyl-2-propan-2-yl-4-sulfanylpentanoate (PubChem CID 175624390) has the molecular formula C₂₂H₄₂O₃S and a molecular weight of 386.64 g/mol. Its IUPAC name is [1-(2-hydroxy-2-methylbutyl)-3-methylcyclohexyl] 2,4-dimethyl-2-propan-2-yl-4-sulfanylpentanoate.

Molecular Properties

• Compound Name: [1-(2-hydroxy-2-methylbutyl)-3-methylcyclohexyl] 2,4-dimethyl-2-propan-2-yl-4-sulfanylpentanoate
• PubChem CID: 175624390
• Molecular Formula: C₂₂H₄₂O₃S
• Molecular Weight: 386.64 g/mol
• Exact Mass: 386.29
• IUPAC Name: [1-(2-hydroxy-2-methylbutyl)-3-methylcyclohexyl] 2,4-dimethyl-2-propan-2-yl-4-sulfanylpentanoate
• SMILES: CCC(C)(O)CC1(OC(=O)C(C)(CC(C)(C)S)C(C)C)CCCC(C)C1
• InChI: InChI=1S/C22H42O3S/c1-9-20(7,24)15-22(12-10-11-17(4)13-22)25-18(23)21(8,16(2)3)14-19(5,6)26/h16-17,24,26H,9-15H2,1-8H3
• InChIKey: VTCXNASPCLWHQF-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 46.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.64
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxy-2-methylbutyl)-3-methylcyclohexyl] 2,4-dimethyl-2-propan-2-yl-4-sulfanylpentanoate?

The IUPAC name of [1-(2-hydroxy-2-methylbutyl)-3-methylcyclohexyl] 2,4-dimethyl-2-propan-2-yl-4-sulfanylpentanoate (CID 175624390) is [1-(2-hydroxy-2-methylbutyl)-3-methylcyclohexyl] 2,4-dimethyl-2-propan-2-yl-4-sulfanylpentanoate.

What is the SMILES notation for [1-(2-hydroxy-2-methylbutyl)-3-methylcyclohexyl] 2,4-dimethyl-2-propan-2-yl-4-sulfanylpentanoate?

The canonical SMILES for [1-(2-hydroxy-2-methylbutyl)-3-methylcyclohexyl] 2,4-dimethyl-2-propan-2-yl-4-sulfanylpentanoate is CCC(C)(O)CC1(OC(=O)C(C)(CC(C)(C)S)C(C)C)CCCC(C)C1.

What is the InChIKey of [1-(2-hydroxy-2-methylbutyl)-3-methylcyclohexyl] 2,4-dimethyl-2-propan-2-yl-4-sulfanylpentanoate?

The InChIKey is VTCXNASPCLWHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O3S/c1-9-20(7,24)15-22(12-10-11-17(4)13-22)25-18(23)21(8,16(2)3)14-19(5,6)26/h16-17,24,26H,9-15H2,1-8H3.

What are the key properties of [1-(2-hydroxy-2-methylbutyl)-3-methylcyclohexyl] 2,4-dimethyl-2-propan-2-yl-4-sulfanylpentanoate?

[1-(2-hydroxy-2-methylbutyl)-3-methylcyclohexyl] 2,4-dimethyl-2-propan-2-yl-4-sulfanylpentanoate has a molecular weight of 386.64 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-hydroxy-2-methylbutyl)-3-methylcyclohexyl] 2,4-dimethyl-2-propan-2-yl-4-sulfanylpentanoate is sourced from PubChem (CID 175624390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175624390 — identifiers, structure, computed properties (public domain)

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