2-formylbutanoyl chloride

C5H7ClO2 — CID 23185799

IUPAC2-formylbutanoyl chloride
SMILESCCC(C=O)C(=O)Cl
InChIInChI=1S/C5H7ClO2/c1-2-4(3-7)5(6)8/h3-4H,2H2,1H3
InChIKeyJPBXGSJDHQXTPQ-UHFFFAOYSA-N
MW134.56 g/mol
LogP0.98
Rot. Bonds3

About 2-formylbutanoyl chloride

2-formylbutanoyl chloride (PubChem CID 23185799) has the molecular formula C5H7ClO2 and a molecular weight of 134.56 g/mol. Its IUPAC name is 2-formylbutanoyl chloride.

Molecular Properties

Compound Name2-formylbutanoyl chloride
PubChem CID23185799
Molecular FormulaC5H7ClO2
Molecular Weight134.56 g/mol
Exact Mass134.01
IUPAC Name2-formylbutanoyl chloride
SMILESCCC(C=O)C(=O)Cl
InChIInChI=1S/C5H7ClO2/c1-2-4(3-7)5(6)8/h3-4H,2H2,1H3
InChIKeyJPBXGSJDHQXTPQ-UHFFFAOYSA-N
XLogP0.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.56
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-formylbutanoic acid
CID 13470445
2-ethyl-3-oxobutanedial
CID 172742437
2-ethyl-3-iminobutanal
CID 123144543
propanal;propanoyl chloride
CID 174547301
2-ethyl-4,5-dihydroxy-4-methyl-3-oxohexanal
CID 175828344
2-acetylhexanal
CID 12612516
2-acetyl-4-oxopentanal
CID 87449777
(1-acetyloxy-2-formylbutyl) acetate
CID 87820245
2-amino-3-oxopropanoyl chloride
CID 56978521
1-bromopropyl carbonochloridate
CID 150175493
2-(trifluoromethyl)butanoyl chloride
CID 87603675
4-ethylhex-5-en-3-one
CID 130029751

Frequently Asked Questions

What is the IUPAC name of 2-formylbutanoyl chloride?
The IUPAC name of 2-formylbutanoyl chloride (CID 23185799) is 2-formylbutanoyl chloride.
What is the SMILES notation for 2-formylbutanoyl chloride?
The canonical SMILES for 2-formylbutanoyl chloride is CCC(C=O)C(=O)Cl.
What is the InChIKey of 2-formylbutanoyl chloride?
The InChIKey is JPBXGSJDHQXTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO2/c1-2-4(3-7)5(6)8/h3-4H,2H2,1H3.
What are the key properties of 2-formylbutanoyl chloride?
2-formylbutanoyl chloride has a molecular weight of 134.56 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formylbutanoyl chloride is sourced from PubChem (CID 23185799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).