7-chloro-3-oxoheptanoic acid

C7H11ClO3 — CID 22488478

IUPAC7-chloro-3-oxoheptanoic acid
SMILESO=C(O)CC(=O)CCCCCl
InChIInChI=1S/C7H11ClO3/c8-4-2-1-3-6(9)5-7(10)11/h1-5H2,(H,10,11)
InChIKeySJVBCAWRIAKUOU-UHFFFAOYSA-N
MW178.61 g/mol
LogP1.44
Rot. Bonds6

About 7-chloro-3-oxoheptanoic acid

7-chloro-3-oxoheptanoic acid (PubChem CID 22488478) has the molecular formula C7H11ClO3 and a molecular weight of 178.61 g/mol. Its IUPAC name is 7-chloro-3-oxoheptanoic acid.

Molecular Properties

Compound Name7-chloro-3-oxoheptanoic acid
PubChem CID22488478
Molecular FormulaC7H11ClO3
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Name7-chloro-3-oxoheptanoic acid
SMILESO=C(O)CC(=O)CCCCCl
InChIInChI=1S/C7H11ClO3/c8-4-2-1-3-6(9)5-7(10)11/h1-5H2,(H,10,11)
InChIKeySJVBCAWRIAKUOU-UHFFFAOYSA-N
XLogP1.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1,11-dichloroundecane-5,7-dione
CID 154391115
3,16-dioxooctadecanedioic acid
CID 22644280
1,15-dichloropentadecan-8-one
CID 175201480
7-chloroheptanoic acid
CID 13188
6,8-dioxotridecanedioic acid
CID 59648927
chloromethane;11-chloroundecanoic acid
CID 162366476
7-chloro-1-fluoroheptan-3-one
CID 57067675
1,10-dichlorodecane-3,8-dione
CID 57043927
3-oxoundec-10-enoic acid
CID 126707830
13-methyl-3-oxotetradecanoic acid
CID 171037403
1-chloropentacosan-7-one
CID 162712808
12-chlorododecan-6-one
CID 162712835

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-oxoheptanoic acid?
The IUPAC name of 7-chloro-3-oxoheptanoic acid (CID 22488478) is 7-chloro-3-oxoheptanoic acid.
What is the SMILES notation for 7-chloro-3-oxoheptanoic acid?
The canonical SMILES for 7-chloro-3-oxoheptanoic acid is O=C(O)CC(=O)CCCCCl.
What is the InChIKey of 7-chloro-3-oxoheptanoic acid?
The InChIKey is SJVBCAWRIAKUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO3/c8-4-2-1-3-6(9)5-7(10)11/h1-5H2,(H,10,11).
What are the key properties of 7-chloro-3-oxoheptanoic acid?
7-chloro-3-oxoheptanoic acid has a molecular weight of 178.61 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-oxoheptanoic acid is sourced from PubChem (CID 22488478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).