4-chloro-3-oxopentanal

C5H7ClO2 — CID 87595781

IUPAC4-chloro-3-oxopentanal
SMILESCC(Cl)C(=O)CC=O
InChIInChI=1S/C5H7ClO2/c1-4(6)5(8)2-3-7/h3-4H,2H2,1H3
InChIKeyPQDVAWWKYMHGRP-UHFFFAOYSA-N
MW134.56 g/mol
LogP0.77
Rot. Bonds3

About 4-chloro-3-oxopentanal

4-chloro-3-oxopentanal (PubChem CID 87595781) has the molecular formula C5H7ClO2 and a molecular weight of 134.56 g/mol. Its IUPAC name is 4-chloro-3-oxopentanal.

Molecular Properties

Compound Name4-chloro-3-oxopentanal
PubChem CID87595781
Molecular FormulaC5H7ClO2
Molecular Weight134.56 g/mol
Exact Mass134.01
IUPAC Name4-chloro-3-oxopentanal
SMILESCC(Cl)C(=O)CC=O
InChIInChI=1S/C5H7ClO2/c1-4(6)5(8)2-3-7/h3-4H,2H2,1H3
InChIKeyPQDVAWWKYMHGRP-UHFFFAOYSA-N
XLogP0.77
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 ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5,5-trimethyl-3-oxohexanal
CID 151832903
4-methyl-3-oxotridecanal
CID 139962619
3,4-dioxohexanedial
CID 123634764
4-chloro-1,1,1-trifluoropentan-3-one
CID 146236110
λ2-plumbane;3-oxobutanal
CID 173391243
chromium;3-oxobutanal
CID 174605228
2-chloroheptadecan-3-one
CID 88651520
7-methyl-3-oxooct-5-enal
CID 90701837
N,N-bis(2-methylpropyl)-3-oxopropanamide
CID 89208373
butan-2-yl 3-oxopropanoate
CID 91092014
4,4,4-trichloro-3-oxobutanal
CID 14359029
alumane;2-chloropropanoic acid
CID 173230355

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-oxopentanal?
The IUPAC name of 4-chloro-3-oxopentanal (CID 87595781) is 4-chloro-3-oxopentanal.
What is the SMILES notation for 4-chloro-3-oxopentanal?
The canonical SMILES for 4-chloro-3-oxopentanal is CC(Cl)C(=O)CC=O.
What is the InChIKey of 4-chloro-3-oxopentanal?
The InChIKey is PQDVAWWKYMHGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO2/c1-4(6)5(8)2-3-7/h3-4H,2H2,1H3.
What are the key properties of 4-chloro-3-oxopentanal?
4-chloro-3-oxopentanal has a molecular weight of 134.56 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-oxopentanal is sourced from PubChem (CID 87595781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).