2-acetyl-4-oxopentanal

C7H10O3 — CID 87449777

IUPAC2-acetyl-4-oxopentanal
SMILESCC(=O)CC(C=O)C(C)=O
InChIInChI=1S/C7H10O3/c1-5(9)3-7(4-8)6(2)10/h4,7H,3H2,1-2H3
InChIKeySAEWBWHBHINFDX-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.37
Rot. Bonds4

About 2-acetyl-4-oxopentanal

2-acetyl-4-oxopentanal (PubChem CID 87449777) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 2-acetyl-4-oxopentanal.

Molecular Properties

Compound Name2-acetyl-4-oxopentanal
PubChem CID87449777
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name2-acetyl-4-oxopentanal
SMILESCC(=O)CC(C=O)C(C)=O
InChIInChI=1S/C7H10O3/c1-5(9)3-7(4-8)6(2)10/h4,7H,3H2,1-2H3
InChIKeySAEWBWHBHINFDX-UHFFFAOYSA-N
XLogP0.37
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-3-oxo-2-(2-oxopropyl)pentanal
CID 91141080
3,6-dioxo-2-(2-oxopropyl)heptanal
CID 173164962
formyl 2-formyl-4-oxopentanoate
CID 87602420
2-acetylhexanal
CID 12612516
(2S)-2-(methylamino)-4-oxopentanal
CID 59947269
2-formylbutanoic acid
CID 13470445
2-(2-oxopropyl)heptanal
CID 10442122
4-amino-2-(aminomethyl)-3-oxobutanal
CID 173277311
3-acetylhexane-2,5-dione;titanium
CID 87654049
3-(2-oxopropylamino)hexane-2,5-dione
CID 139449466
3-acetyl-5-methylhex-4-enoic acid
CID 154103904
(2R,3S,4R)-3-acetyl-3,4,5-trihydroxy-6-oxo-2-(2-oxopropyl)heptanal
CID 154634441

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-oxopentanal?
The IUPAC name of 2-acetyl-4-oxopentanal (CID 87449777) is 2-acetyl-4-oxopentanal.
What is the SMILES notation for 2-acetyl-4-oxopentanal?
The canonical SMILES for 2-acetyl-4-oxopentanal is CC(=O)CC(C=O)C(C)=O.
What is the InChIKey of 2-acetyl-4-oxopentanal?
The InChIKey is SAEWBWHBHINFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-5(9)3-7(4-8)6(2)10/h4,7H,3H2,1-2H3.
What are the key properties of 2-acetyl-4-oxopentanal?
2-acetyl-4-oxopentanal has a molecular weight of 142.15 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-oxopentanal is sourced from PubChem (CID 87449777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).