3-ethyl-2-oxopentanal

C7H12O2 — CID 54305877

IUPAC3-ethyl-2-oxopentanal
SMILESCCC(CC)C(=O)C=O
InChIInChI=1S/C7H12O2/c1-3-6(4-2)7(9)5-8/h5-6H,3-4H2,1-2H3
InChIKeyKAZJTCXKBOVCMN-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.19
Rot. Bonds4

About 3-ethyl-2-oxopentanal

3-ethyl-2-oxopentanal (PubChem CID 54305877) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 3-ethyl-2-oxopentanal.

Molecular Properties

Compound Name3-ethyl-2-oxopentanal
PubChem CID54305877
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name3-ethyl-2-oxopentanal
SMILESCCC(CC)C(=O)C=O
InChIInChI=1S/C7H12O2/c1-3-6(4-2)7(9)5-8/h5-6H,3-4H2,1-2H3
InChIKeyKAZJTCXKBOVCMN-UHFFFAOYSA-N
XLogP1.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(Z)-5-ethyl-4-oxo-2-pentan-3-ylhept-2-enoic acid
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5-ethyl-2-methyl-4-oxohept-2-enoic acid
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CID 123134376
ethane;2-ethylbutanoic acid
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CID 87086045
5-ethyl-4-oxohept-2-ynal
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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-oxopentanal?
The IUPAC name of 3-ethyl-2-oxopentanal (CID 54305877) is 3-ethyl-2-oxopentanal.
What is the SMILES notation for 3-ethyl-2-oxopentanal?
The canonical SMILES for 3-ethyl-2-oxopentanal is CCC(CC)C(=O)C=O.
What is the InChIKey of 3-ethyl-2-oxopentanal?
The InChIKey is KAZJTCXKBOVCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-6(4-2)7(9)5-8/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-ethyl-2-oxopentanal?
3-ethyl-2-oxopentanal has a molecular weight of 128.17 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-oxopentanal is sourced from PubChem (CID 54305877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).