2-methyl-3-oxopent-4-enal

C6H8O2 — CID 123435726

IUPAC2-methyl-3-oxopent-4-enal
SMILESC=CC(=O)C(C)C=O
InChIInChI=1S/C6H8O2/c1-3-6(8)5(2)4-7/h3-5H,1H2,2H3
InChIKeyCJIHFPJLBOYNIN-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.58
Rot. Bonds3

About 2-methyl-3-oxopent-4-enal

2-methyl-3-oxopent-4-enal (PubChem CID 123435726) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 2-methyl-3-oxopent-4-enal.

Molecular Properties

Compound Name2-methyl-3-oxopent-4-enal
PubChem CID123435726
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name2-methyl-3-oxopent-4-enal
SMILESC=CC(=O)C(C)C=O
InChIInChI=1S/C6H8O2/c1-3-6(8)5(2)4-7/h3-5H,1H2,2H3
InChIKeyCJIHFPJLBOYNIN-UHFFFAOYSA-N
XLogP0.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-3-oxopentanedial
CID 59445454
5-hydroxy-4-methylhex-1-en-3-one
CID 174399075
2-chloro-3-oxopent-4-enal
CID 173426703
4-methylhex-1-en-3-one
CID 15724302
2-cyano-4-methyl-5-oxohepta-2,6-dienoic acid
CID 175468977
trimethyl(3-oxopent-4-en-2-yl)azanium chloride
CID 19359069
CID 172688738
CID 172688738
4,5-dihydroxyocta-1,7-diene-3,6-dione
CID 88509439
(2-methyl-3-oxopropanoyl) 2-methyl-3-oxopropanoate
CID 87528718
5-(ethylamino)-4-methylpent-1-en-3-one
CID 116565247
4-methylhept-1-ene-3,5-dione
CID 12712038
(2R)-2,3-dimethylbutanoic acid;(4R)-4,5-dimethylhex-1-en-3-one
CID 158678259

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxopent-4-enal?
The IUPAC name of 2-methyl-3-oxopent-4-enal (CID 123435726) is 2-methyl-3-oxopent-4-enal.
What is the SMILES notation for 2-methyl-3-oxopent-4-enal?
The canonical SMILES for 2-methyl-3-oxopent-4-enal is C=CC(=O)C(C)C=O.
What is the InChIKey of 2-methyl-3-oxopent-4-enal?
The InChIKey is CJIHFPJLBOYNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-3-6(8)5(2)4-7/h3-5H,1H2,2H3.
What are the key properties of 2-methyl-3-oxopent-4-enal?
2-methyl-3-oxopent-4-enal has a molecular weight of 112.13 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxopent-4-enal is sourced from PubChem (CID 123435726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).