2-chloro-5-methyl-6-oxohex-4-enoic acid

C7H9ClO3 — CID 150432713

IUPAC2-chloro-5-methyl-6-oxohex-4-enoic acid
SMILESCC(C=O)=CCC(Cl)C(=O)O
InChIInChI=1S/C7H9ClO3/c1-5(4-9)2-3-6(8)7(10)11/h2,4,6H,3H2,1H3,(H,10,11)
InChIKeyHKCQOEDRTURFDS-UHFFFAOYSA-N
MW176.60 g/mol
LogP1.21
Rot. Bonds4

About 2-chloro-5-methyl-6-oxohex-4-enoic acid

2-chloro-5-methyl-6-oxohex-4-enoic acid (PubChem CID 150432713) has the molecular formula C7H9ClO3 and a molecular weight of 176.60 g/mol. Its IUPAC name is 2-chloro-5-methyl-6-oxohex-4-enoic acid.

Molecular Properties

Compound Name2-chloro-5-methyl-6-oxohex-4-enoic acid
PubChem CID150432713
Molecular FormulaC7H9ClO3
Molecular Weight176.60 g/mol
Exact Mass176.02
IUPAC Name2-chloro-5-methyl-6-oxohex-4-enoic acid
SMILESCC(C=O)=CCC(Cl)C(=O)O
InChIInChI=1S/C7H9ClO3/c1-5(4-9)2-3-6(8)7(10)11/h2,4,6H,3H2,1H3,(H,10,11)
InChIKeyHKCQOEDRTURFDS-UHFFFAOYSA-N
XLogP1.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 51.21
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-methylhex-4-enoic acid
CID 88706204
(E,5R)-5-hydroxy-2-methyl-6-oxohept-2-enal
CID 102584112
(E)-2,5,6-trimethylhept-2-enal
CID 14817968
2-chloropent-4-enoic acid
CID 20540306
(E)-5-hydroxy-2,7-dimethyloct-2-enal
CID 87292232
5,5-difluoro-2-methylpent-2-enal;2,5,5-trifluoropent-2-enal
CID 159692131
(E)-5-hydroxy-2,6-dimethylnon-2-enal
CID 87291633
(E)-5-hydroxy-2-methylnon-2-enal
CID 87291265
2-chloro-5-oxopentanoic acid
CID 54235519
5-methoxy-2-methyloct-2-enal
CID 90686162
2-methyl-4-(3-methyl-4-oxobut-2-enyl)sulfanylbut-2-enal
CID 57077707
4-chloro-7-fluorooct-6-ene-3-thione
CID 123609692

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-6-oxohex-4-enoic acid?
The IUPAC name of 2-chloro-5-methyl-6-oxohex-4-enoic acid (CID 150432713) is 2-chloro-5-methyl-6-oxohex-4-enoic acid.
What is the SMILES notation for 2-chloro-5-methyl-6-oxohex-4-enoic acid?
The canonical SMILES for 2-chloro-5-methyl-6-oxohex-4-enoic acid is CC(C=O)=CCC(Cl)C(=O)O.
What is the InChIKey of 2-chloro-5-methyl-6-oxohex-4-enoic acid?
The InChIKey is HKCQOEDRTURFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO3/c1-5(4-9)2-3-6(8)7(10)11/h2,4,6H,3H2,1H3,(H,10,11).
What are the key properties of 2-chloro-5-methyl-6-oxohex-4-enoic acid?
2-chloro-5-methyl-6-oxohex-4-enoic acid has a molecular weight of 176.60 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-6-oxohex-4-enoic acid is sourced from PubChem (CID 150432713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).