2-ethenylpentanal

C7H12O — CID 12590028

IUPAC2-ethenylpentanal
SMILESC=CC(C=O)CCC
InChIInChI=1S/C7H12O/c1-3-5-7(4-2)6-8/h4,6-7H,2-3,5H2,1H3
InChIKeyKPGOUCFKROOYTQ-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.79
Rot. Bonds4

About 2-ethenylpentanal

2-ethenylpentanal (PubChem CID 12590028) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 2-ethenylpentanal.

Molecular Properties

Compound Name2-ethenylpentanal
PubChem CID12590028
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name2-ethenylpentanal
SMILESC=CC(C=O)CCC
InChIInChI=1S/C7H12O/c1-3-5-7(4-2)6-8/h4,6-7H,2-3,5H2,1H3
InChIKeyKPGOUCFKROOYTQ-UHFFFAOYSA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethenyltridecanal
CID 88845496
ethanol;2-ethylbut-3-enal
CID 87214111
2-undecylpropanedial
CID 20505732
3-ethenylnon-1-ene
CID 123641938
(2S)-2-aminopentanal;ethane;molecular hydrogen
CID 177242224
(2S)-2-ethylpentanal
CID 71368973
carbonic acid;3-methylhex-1-ene
CID 161181273
3-ethenylpent-4-enoxy(propyl)silane
CID 154095079
2-bromopentanal;ethane
CID 145429561
potassium;hydride;2-methylpentanal
CID 173401246
2,5-dimethylhept-6-enal
CID 88788284
2-propyldodec-11-enal
CID 142653916

Frequently Asked Questions

What is the IUPAC name of 2-ethenylpentanal?
The IUPAC name of 2-ethenylpentanal (CID 12590028) is 2-ethenylpentanal.
What is the SMILES notation for 2-ethenylpentanal?
The canonical SMILES for 2-ethenylpentanal is C=CC(C=O)CCC.
What is the InChIKey of 2-ethenylpentanal?
The InChIKey is KPGOUCFKROOYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-3-5-7(4-2)6-8/h4,6-7H,2-3,5H2,1H3.
What are the key properties of 2-ethenylpentanal?
2-ethenylpentanal has a molecular weight of 112.17 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylpentanal is sourced from PubChem (CID 12590028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).