3-chloro-2-oxopentanoic acid

C5H7ClO3 — CID 87224435

IUPAC3-chloro-2-oxopentanoic acid
SMILESCCC(Cl)C(=O)C(=O)O
InChIInChI=1S/C5H7ClO3/c1-2-3(6)4(7)5(8)9/h3H,2H2,1H3,(H,8,9)
InChIKeyDOVWZAHPBVXVKP-UHFFFAOYSA-N
MW150.56 g/mol
LogP0.66
Rot. Bonds3

About 3-chloro-2-oxopentanoic acid

3-chloro-2-oxopentanoic acid (PubChem CID 87224435) has the molecular formula C5H7ClO3 and a molecular weight of 150.56 g/mol. Its IUPAC name is 3-chloro-2-oxopentanoic acid.

Molecular Properties

Compound Name3-chloro-2-oxopentanoic acid
PubChem CID87224435
Molecular FormulaC5H7ClO3
Molecular Weight150.56 g/mol
Exact Mass150.01
IUPAC Name3-chloro-2-oxopentanoic acid
SMILESCCC(Cl)C(=O)C(=O)O
InChIInChI=1S/C5H7ClO3/c1-2-3(6)4(7)5(8)9/h3H,2H2,1H3,(H,8,9)
InChIKeyDOVWZAHPBVXVKP-UHFFFAOYSA-N
XLogP0.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.56
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzene;4-chlorohexane-2,3-dione
CID 175219407
calcium 3-methyl-2-oxopentanoic acid
CID 42613103
5-chloro-2-methylhept-1-ene-3,4-dione
CID 175134675
acetyl 3-chloro-2-oxopentanoate
CID 175241651
CID 91532405
CID 91532405
2-chlorobutanoate
CID 22062893
2-oxo-3-sulfanylpentanoic acid
CID 19937134
4-butan-2-yloxy-3-chloro-2,4-dioxobutanoic acid
CID 87244270
CID 91096869
CID 91096869
4-chloro-1-hydroxyhexan-3-one
CID 45119147
1,1-dichloropropane;propan-2-one
CID 174776719
2-chlorobutanoic acid;ethyl acetate
CID 161175500

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-oxopentanoic acid?
The IUPAC name of 3-chloro-2-oxopentanoic acid (CID 87224435) is 3-chloro-2-oxopentanoic acid.
What is the SMILES notation for 3-chloro-2-oxopentanoic acid?
The canonical SMILES for 3-chloro-2-oxopentanoic acid is CCC(Cl)C(=O)C(=O)O.
What is the InChIKey of 3-chloro-2-oxopentanoic acid?
The InChIKey is DOVWZAHPBVXVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO3/c1-2-3(6)4(7)5(8)9/h3H,2H2,1H3,(H,8,9).
What are the key properties of 3-chloro-2-oxopentanoic acid?
3-chloro-2-oxopentanoic acid has a molecular weight of 150.56 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-oxopentanoic acid is sourced from PubChem (CID 87224435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).