2-ethyl-3-hydroxybutanal

C6H12O2 — CID 11297956

IUPAC2-ethyl-3-hydroxybutanal
SMILESCCC(C=O)C(C)O
InChIInChI=1S/C6H12O2/c1-3-6(4-7)5(2)8/h4-6,8H,3H2,1-2H3
InChIKeyLCPCVJFTTGDOSW-UHFFFAOYSA-N
MW116.16 g/mol
LogP0.59
Rot. Bonds3

About 2-ethyl-3-hydroxybutanal

2-ethyl-3-hydroxybutanal (PubChem CID 11297956) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 2-ethyl-3-hydroxybutanal.

Molecular Properties

Compound Name2-ethyl-3-hydroxybutanal
PubChem CID11297956
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name2-ethyl-3-hydroxybutanal
SMILESCCC(C=O)C(C)O
InChIInChI=1S/C6H12O2/c1-3-6(4-7)5(2)8/h4-6,8H,3H2,1-2H3
InChIKeyLCPCVJFTTGDOSW-UHFFFAOYSA-N
XLogP0.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-hydroxybutanal?
The IUPAC name of 2-ethyl-3-hydroxybutanal (CID 11297956) is 2-ethyl-3-hydroxybutanal.
What is the SMILES notation for 2-ethyl-3-hydroxybutanal?
The canonical SMILES for 2-ethyl-3-hydroxybutanal is CCC(C=O)C(C)O.
What is the InChIKey of 2-ethyl-3-hydroxybutanal?
The InChIKey is LCPCVJFTTGDOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-3-6(4-7)5(2)8/h4-6,8H,3H2,1-2H3.
What are the key properties of 2-ethyl-3-hydroxybutanal?
2-ethyl-3-hydroxybutanal has a molecular weight of 116.16 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-hydroxybutanal is sourced from PubChem (CID 11297956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).