5-chloro-6-oxohexanoic acid

C6H9ClO3 — CID 87845623

IUPAC5-chloro-6-oxohexanoic acid
SMILESO=CC(Cl)CCCC(=O)O
InChIInChI=1S/C6H9ClO3/c7-5(4-8)2-1-3-6(9)10/h4-5H,1-3H2,(H,9,10)
InChIKeyYKZDAWZBPXKZIF-UHFFFAOYSA-N
MW164.59 g/mol
LogP1.05
Rot. Bonds5

About 5-chloro-6-oxohexanoic acid

5-chloro-6-oxohexanoic acid (PubChem CID 87845623) has the molecular formula C6H9ClO3 and a molecular weight of 164.59 g/mol. Its IUPAC name is 5-chloro-6-oxohexanoic acid.

Molecular Properties

Compound Name5-chloro-6-oxohexanoic acid
PubChem CID87845623
Molecular FormulaC6H9ClO3
Molecular Weight164.59 g/mol
Exact Mass164.02
IUPAC Name5-chloro-6-oxohexanoic acid
SMILESO=CC(Cl)CCCC(=O)O
InChIInChI=1S/C6H9ClO3/c7-5(4-8)2-1-3-6(9)10/h4-5H,1-3H2,(H,9,10)
InChIKeyYKZDAWZBPXKZIF-UHFFFAOYSA-N
XLogP1.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.59
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chlorohexanoic acid
CID 18541668
methyl 10-chloro-11-oxoundecanoate
CID 71410947
5-formyloct-7-enoic acid
CID 87783752
9-formyloctadecanedioic acid
CID 118354608
5,5-dihydroxypentanoic acid
CID 57194054
6-chloro-6-hydroxyhexanoic acid
CID 175264198
5,5-dibromopentanoic acid
CID 54289064
6-chloro-5-hydroxyhexanoic acid
CID 139906420
(Z)-but-2-enedioic acid;hexanedioic acid
CID 87949231
7-bromo-5-chlorohept-6-ynoic acid
CID 171642360
(E)-15-chlorodocos-13-enoic acid
CID 141253308
(E)-8-chlorooctadec-9-enoic acid
CID 87265265

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-oxohexanoic acid?
The IUPAC name of 5-chloro-6-oxohexanoic acid (CID 87845623) is 5-chloro-6-oxohexanoic acid.
What is the SMILES notation for 5-chloro-6-oxohexanoic acid?
The canonical SMILES for 5-chloro-6-oxohexanoic acid is O=CC(Cl)CCCC(=O)O.
What is the InChIKey of 5-chloro-6-oxohexanoic acid?
The InChIKey is YKZDAWZBPXKZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO3/c7-5(4-8)2-1-3-6(9)10/h4-5H,1-3H2,(H,9,10).
What are the key properties of 5-chloro-6-oxohexanoic acid?
5-chloro-6-oxohexanoic acid has a molecular weight of 164.59 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-oxohexanoic acid is sourced from PubChem (CID 87845623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).