3-chloropropyl 3-oxobutanoate

C7H11ClO3 — CID 10511540

IUPAC3-chloropropyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCCCl
InChIInChI=1S/C7H11ClO3/c1-6(9)5-7(10)11-4-2-3-8/h2-5H2,1H3
InChIKeyPRMNESORVLFXBR-UHFFFAOYSA-N
MW178.61 g/mol
LogP1.14
Rot. Bonds5

About 3-chloropropyl 3-oxobutanoate

3-chloropropyl 3-oxobutanoate (PubChem CID 10511540) has the molecular formula C7H11ClO3 and a molecular weight of 178.61 g/mol. Its IUPAC name is 3-chloropropyl 3-oxobutanoate.

Molecular Properties

Compound Name3-chloropropyl 3-oxobutanoate
PubChem CID10511540
Molecular FormulaC7H11ClO3
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Name3-chloropropyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCCCl
InChIInChI=1S/C7H11ClO3/c1-6(9)5-7(10)11-4-2-3-8/h2-5H2,1H3
InChIKeyPRMNESORVLFXBR-UHFFFAOYSA-N
XLogP1.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-chloropropyl 3-oxobutanoate 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

18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate
CID 19862823
tris(butyl 3-oxobutanoate);iron(3+)
CID 175088782
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
tetradecyl 3-oxobutanoate
CID 3018053
7-[4-[7-(3-oxobutanoyloxy)heptoxy]phenoxy]heptyl 3-oxobutanoate
CID 53343847
3-chloropropyl 3-hydroxypropanoate
CID 54357408
butyl 3-oxobutanoate;ethyl 3-oxobutanoate
CID 146405980
CID 157257666
CID 157257666
3-chloropropyl acetate;phosphane
CID 88684700
dimethyl-bis[2-(3-oxobutanoyloxy)ethyl]azanium
CID 162501246
4-methylhex-4-enyl 3-oxobutanoate
CID 141218480

Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl 3-oxobutanoate?
The IUPAC name of 3-chloropropyl 3-oxobutanoate (CID 10511540) is 3-chloropropyl 3-oxobutanoate.
What is the SMILES notation for 3-chloropropyl 3-oxobutanoate?
The canonical SMILES for 3-chloropropyl 3-oxobutanoate is CC(=O)CC(=O)OCCCCl.
What is the InChIKey of 3-chloropropyl 3-oxobutanoate?
The InChIKey is PRMNESORVLFXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO3/c1-6(9)5-7(10)11-4-2-3-8/h2-5H2,1H3.
What are the key properties of 3-chloropropyl 3-oxobutanoate?
3-chloropropyl 3-oxobutanoate has a molecular weight of 178.61 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl 3-oxobutanoate is sourced from PubChem (CID 10511540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).