3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid

C20H38O4S — CID 54057979

IUPAC3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid
SMILESCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)O
InChIInChI=1S/C20H38O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24-20(23)15-18-25-17-14-19(21)22/h2-18H2,1H3,(H,21,22)
InChIKeyLXPSYLSFEIGSMD-UHFFFAOYSA-N
MW374.59 g/mol
LogP5.83
Rot. Bonds19

About 3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid

3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid (PubChem CID 54057979) has the molecular formula C20H38O4S and a molecular weight of 374.59 g/mol. Its IUPAC name is 3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid
PubChem CID54057979
Molecular FormulaC20H38O4S
Molecular Weight374.59 g/mol
Exact Mass374.25
IUPAC Name3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid
SMILESCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)O
InChIInChI=1S/C20H38O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24-20(23)15-18-25-17-14-19(21)22/h2-18H2,1H3,(H,21,22)
InChIKeyLXPSYLSFEIGSMD-UHFFFAOYSA-N
XLogP5.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.59
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate
CID 159460444
3-[3-(4-butanoyloxybutoxy)-3-oxopropyl]sulfanylpropanoic acid
CID 153492694
CID 173301944
CID 173301944
butyl 3-decylsulfanylpropanoate
CID 170856947
hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate
CID 139695142
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
21-tetradecanoyloxyhenicosanoic acid
CID 170564306
dioctyl decanedioate;6-octoxy-6-oxohexanoic acid
CID 158310506
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472
octadecanoic acid;octyl octanoate
CID 160923684
6-octacosoxy-6-oxohexanoic acid
CID 154142951

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid?
The IUPAC name of 3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid (CID 54057979) is 3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid is CCCCCCCCCCCCCCOC(=O)CCSCCC(=O)O.
What is the InChIKey of 3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid?
The InChIKey is LXPSYLSFEIGSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24-20(23)15-18-25-17-14-19(21)22/h2-18H2,1H3,(H,21,22).
What are the key properties of 3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid?
3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid has a molecular weight of 374.59 g/mol, XLogP of 5.83, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid is sourced from PubChem (CID 54057979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).