5-methyl-2-oxohex-4-enoyl chloride

C7H9ClO2 — CID 139842027

IUPAC5-methyl-2-oxohex-4-enoyl chloride
SMILESCC(C)=CCC(=O)C(=O)Cl
InChIInChI=1S/C7H9ClO2/c1-5(2)3-4-6(9)7(8)10/h3H,4H2,1-2H3
InChIKeyJGSDUTNTGAYIER-UHFFFAOYSA-N
MW160.60 g/mol
LogP1.68
Rot. Bonds3

About 5-methyl-2-oxohex-4-enoyl chloride

5-methyl-2-oxohex-4-enoyl chloride (PubChem CID 139842027) has the molecular formula C7H9ClO2 and a molecular weight of 160.60 g/mol. Its IUPAC name is 5-methyl-2-oxohex-4-enoyl chloride.

Molecular Properties

Compound Name5-methyl-2-oxohex-4-enoyl chloride
PubChem CID139842027
Molecular FormulaC7H9ClO2
Molecular Weight160.60 g/mol
Exact Mass160.03
IUPAC Name5-methyl-2-oxohex-4-enoyl chloride
SMILESCC(C)=CCC(=O)C(=O)Cl
InChIInChI=1S/C7H9ClO2/c1-5(2)3-4-6(9)7(8)10/h3H,4H2,1-2H3
InChIKeyJGSDUTNTGAYIER-UHFFFAOYSA-N
XLogP1.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.60
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,9-dimethyl-6-oxodeca-4,8-dienoic acid
CID 163192593
CID 87586544
CID 87586544
oxalyl dichloride;2-oxobutanoyl chloride;2-oxopropanoyl chloride
CID 174797367
(5E)-2,5-dimethylhepta-2,5-diene
CID 12688397
methyl 6-methyl-3-oxohept-5-enoate
CID 10749667
(1E)-2,5-dimethylhexa-1,4-diene-1-sulfonyl chloride
CID 123740144
(2E)-7-methylocta-2,6-dienoyl chloride
CID 14192462
tert-butyl 4-methylpent-3-enoate
CID 71382991
methane;(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraene-2,3-dione;(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-triene-2,3-dione
CID 159214024
5-dichlorophosphoryl-2-methylpent-2-ene
CID 171108038
5,9,13-trimethyltetradeca-4,8,12-trienoyl chloride
CID 54440908
3-bromo-2-oxopropanoyl chloride
CID 54361054

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-oxohex-4-enoyl chloride?
The IUPAC name of 5-methyl-2-oxohex-4-enoyl chloride (CID 139842027) is 5-methyl-2-oxohex-4-enoyl chloride.
What is the SMILES notation for 5-methyl-2-oxohex-4-enoyl chloride?
The canonical SMILES for 5-methyl-2-oxohex-4-enoyl chloride is CC(C)=CCC(=O)C(=O)Cl.
What is the InChIKey of 5-methyl-2-oxohex-4-enoyl chloride?
The InChIKey is JGSDUTNTGAYIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO2/c1-5(2)3-4-6(9)7(8)10/h3H,4H2,1-2H3.
What are the key properties of 5-methyl-2-oxohex-4-enoyl chloride?
5-methyl-2-oxohex-4-enoyl chloride has a molecular weight of 160.60 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-oxohex-4-enoyl chloride is sourced from PubChem (CID 139842027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).