2-ethylbutanal

C6H12O — CID 7359

IUPAC2-ethylbutanal
SMILESCCC(C=O)CC
InChIInChI=1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3
InChIKeyUNNGUFMVYQJGTD-UHFFFAOYSA-N
MW100.16 g/mol
LogP1.62
Rot. Bonds3

About 2-ethylbutanal

2-ethylbutanal (PubChem CID 7359) has the molecular formula C6H12O and a molecular weight of 100.16 g/mol. Its IUPAC name is 2-ethylbutanal.

Molecular Properties

Compound Name2-ethylbutanal
PubChem CID7359
Molecular FormulaC6H12O
Molecular Weight100.16 g/mol
Exact Mass100.09
IUPAC Name2-ethylbutanal
SMILESCCC(C=O)CC
InChIInChI=1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3
InChIKeyUNNGUFMVYQJGTD-UHFFFAOYSA-N
XLogP1.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.16
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Methylbutanal
CID 11552
2-Methylbutanal
CID 7284
2-Methylpentaldehyde
CID 31245
Isocaproaldehyde
CID 129
3-Methylhexanal
CID 140511
2,3-Dimethylpentanal
CID 61917
3-Methylvaleraldehyde
CID 27523
(S)-2-Methylbutanal
CID 6971249
3-Methylpentanedial
CID 80473
2,4-Dimethylpentanal
CID 34072
2,3-Dimethylbutanal
CID 102752
2-Ethyl-3-methylbutanal
CID 123413

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutanal?
The IUPAC name of 2-ethylbutanal (CID 7359) is 2-ethylbutanal.
What is the SMILES notation for 2-ethylbutanal?
The canonical SMILES for 2-ethylbutanal is CCC(C=O)CC.
What is the InChIKey of 2-ethylbutanal?
The InChIKey is UNNGUFMVYQJGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-ethylbutanal?
2-ethylbutanal has a molecular weight of 100.16 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutanal is sourced from PubChem (CID 7359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).