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

C22H42O3S — CID 175624390

IUPAC[1-(2-hydroxy-2-methylbutyl)-3-methylcyclohexyl] 2,4-dimethyl-2-propan-2-yl-4-sulfanylpentanoate
SMILESCCC(C)(O)CC1(OC(=O)C(C)(CC(C)(C)S)C(C)C)CCCC(C)C1
InChIInChI=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
InChIKeyVTCXNASPCLWHQF-UHFFFAOYSA-N
MW386.64 g/mol
LogP5.79
Rot. Bonds8

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 CID175624390
Molecular FormulaC22H42O3S
Molecular Weight386.64 g/mol
Exact Mass386.29
IUPAC Name[1-(2-hydroxy-2-methylbutyl)-3-methylcyclohexyl] 2,4-dimethyl-2-propan-2-yl-4-sulfanylpentanoate
SMILESCCC(C)(O)CC1(OC(=O)C(C)(CC(C)(C)S)C(C)C)CCCC(C)C1
InChIInChI=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
InChIKeyVTCXNASPCLWHQF-UHFFFAOYSA-N
XLogP5.79
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.64
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).