4-chloro-2-methylbuta-1,3-dien-1-one

C5H5ClO — CID 88712222

IUPAC4-chloro-2-methylbuta-1,3-dien-1-one
SMILESCC(=C=O)C=CCl
InChIInChI=1S/C5H5ClO/c1-5(4-7)2-3-6/h2-3H,1H3
InChIKeyYLDLXAAWTCNHKA-UHFFFAOYSA-N
MW116.55 g/mol
LogP1.52
Rot. Bonds1

About 4-chloro-2-methylbuta-1,3-dien-1-one

4-chloro-2-methylbuta-1,3-dien-1-one (PubChem CID 88712222) has the molecular formula C5H5ClO and a molecular weight of 116.55 g/mol. Its IUPAC name is 4-chloro-2-methylbuta-1,3-dien-1-one.

Molecular Properties

Compound Name4-chloro-2-methylbuta-1,3-dien-1-one
PubChem CID88712222
Molecular FormulaC5H5ClO
Molecular Weight116.55 g/mol
Exact Mass116.00
IUPAC Name4-chloro-2-methylbuta-1,3-dien-1-one
SMILESCC(=C=O)C=CCl
InChIInChI=1S/C5H5ClO/c1-5(4-7)2-3-6/h2-3H,1H3
InChIKeyYLDLXAAWTCNHKA-UHFFFAOYSA-N
XLogP1.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.55
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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(Z)-1-chloro-4,4-dimethylpent-1-en-3-one
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2-methylprop-1-en-1-one;molecular iodine
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(1E,3Z,5E)-6-bromo-1-chloro-3-methylhepta-1,3,5-triene
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3-chloroprop-2-enoic acid;2-(hydroxymethyl)-2-methylpropane-1,3-diol
CID 87325011
methyl (2Z,6E)-7-chlorohepta-2,6-dien-4-ynoate
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(E)-hex-3-ene-2,5-dione
CID 5363639
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CID 71409202

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylbuta-1,3-dien-1-one?
The IUPAC name of 4-chloro-2-methylbuta-1,3-dien-1-one (CID 88712222) is 4-chloro-2-methylbuta-1,3-dien-1-one.
What is the SMILES notation for 4-chloro-2-methylbuta-1,3-dien-1-one?
The canonical SMILES for 4-chloro-2-methylbuta-1,3-dien-1-one is CC(=C=O)C=CCl.
What is the InChIKey of 4-chloro-2-methylbuta-1,3-dien-1-one?
The InChIKey is YLDLXAAWTCNHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClO/c1-5(4-7)2-3-6/h2-3H,1H3.
What are the key properties of 4-chloro-2-methylbuta-1,3-dien-1-one?
4-chloro-2-methylbuta-1,3-dien-1-one has a molecular weight of 116.55 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylbuta-1,3-dien-1-one is sourced from PubChem (CID 88712222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).