2-chloro-3-oxoheptanoic acid

C7H11ClO3 — CID 23089387

IUPAC2-chloro-3-oxoheptanoic acid
SMILESCCCCC(=O)C(Cl)C(=O)O
InChIInChI=1S/C7H11ClO3/c1-2-3-4-5(9)6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)
InChIKeyTVWKEDOTLCWCCC-UHFFFAOYSA-N
MW178.62 g/mol
LogP1.44
Rot. Bonds5

About 2-chloro-3-oxoheptanoic acid

2-chloro-3-oxoheptanoic acid (PubChem CID 23089387) has the molecular formula C7H11ClO3 and a molecular weight of 178.62 g/mol. Its IUPAC name is 2-chloro-3-oxoheptanoic acid.

Molecular Properties

Compound Name2-chloro-3-oxoheptanoic acid
PubChem CID23089387
Molecular FormulaC7H11ClO3
Molecular Weight178.62 g/mol
Exact Mass178.04
IUPAC Name2-chloro-3-oxoheptanoic acid
SMILESCCCCC(=O)C(Cl)C(=O)O
InChIInChI=1S/C7H11ClO3/c1-2-3-4-5(9)6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)
InChIKeyTVWKEDOTLCWCCC-UHFFFAOYSA-N
XLogP1.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.62
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1-fluorohexan-2-one
CID 45119049
2-chloro-10-methoxy-3,10-dioxodecanoic acid
CID 21406410
butane;butanedioic acid;2-chloropropanedioic acid
CID 173445142
1,1-diiodohexan-2-one
CID 12616826
2-methylheptan-3-one;hydrate
CID 176897102
2-chloroheptadecan-3-one
CID 88651520
hypochlorous acid;pentanoic acid
CID 157152267
4-propylnonan-5-one
CID 19931333
(2R)-2-chlorohexanoic acid
CID 12732681
2-ethyl-3-oxoicosanoic acid
CID 57213641
2-hydroxy-3-oxooctadecanoic acid
CID 21118454
[(1S,3R)-3-carboxy-1-chloro-4-oxopentadecyl]-trimethylazanium
CID 98117350

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-oxoheptanoic acid?
The IUPAC name of 2-chloro-3-oxoheptanoic acid (CID 23089387) is 2-chloro-3-oxoheptanoic acid.
What is the SMILES notation for 2-chloro-3-oxoheptanoic acid?
The canonical SMILES for 2-chloro-3-oxoheptanoic acid is CCCCC(=O)C(Cl)C(=O)O.
What is the InChIKey of 2-chloro-3-oxoheptanoic acid?
The InChIKey is TVWKEDOTLCWCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO3/c1-2-3-4-5(9)6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11).
What are the key properties of 2-chloro-3-oxoheptanoic acid?
2-chloro-3-oxoheptanoic acid has a molecular weight of 178.62 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-oxoheptanoic acid is sourced from PubChem (CID 23089387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).