[3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2,2-dimethylbutanoate

C20H36O7S — CID 58455683

IUPAC[3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2,2-dimethylbutanoate
SMILESCCCCOC(=O)C(C)CSCCC(=O)OCC(O)COC(=O)C(C)(C)CC
InChIInChI=1S/C20H36O7S/c1-6-8-10-25-18(23)15(3)14-28-11-9-17(22)26-12-16(21)13-27-19(24)20(4,5)7-2/h15-16,21H,6-14H2,1-5H3
InChIKeyHSIAYGXSTYLLQV-UHFFFAOYSA-N
MW420.57 g/mol
LogP2.97
Rot. Bonds15

About [3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2,2-dimethylbutanoate

[3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2,2-dimethylbutanoate (PubChem CID 58455683) has the molecular formula C20H36O7S and a molecular weight of 420.57 g/mol. Its IUPAC name is [3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2,2-dimethylbutanoate
PubChem CID58455683
Molecular FormulaC20H36O7S
Molecular Weight420.57 g/mol
Exact Mass420.22
IUPAC Name[3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2,2-dimethylbutanoate
SMILESCCCCOC(=O)C(C)CSCCC(=O)OCC(O)COC(=O)C(C)(C)CC
InChIInChI=1S/C20H36O7S/c1-6-8-10-25-18(23)15(3)14-28-11-9-17(22)26-12-16(21)13-27-19(24)20(4,5)7-2/h15-16,21H,6-14H2,1-5H3
InChIKeyHSIAYGXSTYLLQV-UHFFFAOYSA-N
XLogP2.97
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.57
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2,2-dimethylbutanoate (CID 58455683) is [3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2,2-dimethylbutanoate is CCCCOC(=O)C(C)CSCCC(=O)OCC(O)COC(=O)C(C)(C)CC.
What is the InChIKey of [3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2,2-dimethylbutanoate?
The InChIKey is HSIAYGXSTYLLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O7S/c1-6-8-10-25-18(23)15(3)14-28-11-9-17(22)26-12-16(21)13-27-19(24)20(4,5)7-2/h15-16,21H,6-14H2,1-5H3.
What are the key properties of [3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2,2-dimethylbutanoate?
[3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2,2-dimethylbutanoate has a molecular weight of 420.57 g/mol, XLogP of 2.97, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58455683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).