4-methyl-5-oxopent-4-enal

C6H8O2 — CID 54190842

IUPAC4-methyl-5-oxopent-4-enal
SMILESCC(=C=O)CCC=O
InChIInChI=1S/C6H8O2/c1-6(5-8)3-2-4-7/h4H,2-3H2,1H3
InChIKeyHRMHOIYXTCCOOB-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.74
Rot. Bonds3

About 4-methyl-5-oxopent-4-enal

4-methyl-5-oxopent-4-enal (PubChem CID 54190842) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 4-methyl-5-oxopent-4-enal.

Molecular Properties

Compound Name4-methyl-5-oxopent-4-enal
PubChem CID54190842
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name4-methyl-5-oxopent-4-enal
SMILESCC(=C=O)CCC=O
InChIInChI=1S/C6H8O2/c1-6(5-8)3-2-4-7/h4H,2-3H2,1H3
InChIKeyHRMHOIYXTCCOOB-UHFFFAOYSA-N
XLogP0.74
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 ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methylenepentanal
CID 70609
4-Methylpent-4-enal
CID 10197635
4,5-Dimethylhex-4-enal
CID 15151927
5-Methyl-5-hexenal
CID 12731635
4-Methylidenehexanal
CID 66039738
Hexanal ketone
CID 129714491
Carbonyle Pentanal
CID 129890581
4-Methyl-3-methylidenepent-4-enal
CID 11815307
3-Methylidenepentanal
CID 11274968
4-Methyl-2-methylidenepent-4-enal
CID 13737136
2-(Oxomethylidene)pentanedial
CID 23127912
3-Methyl-4-oxobut-3-enal
CID 54418345

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-oxopent-4-enal?
The IUPAC name of 4-methyl-5-oxopent-4-enal (CID 54190842) is 4-methyl-5-oxopent-4-enal.
What is the SMILES notation for 4-methyl-5-oxopent-4-enal?
The canonical SMILES for 4-methyl-5-oxopent-4-enal is CC(=C=O)CCC=O.
What is the InChIKey of 4-methyl-5-oxopent-4-enal?
The InChIKey is HRMHOIYXTCCOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-6(5-8)3-2-4-7/h4H,2-3H2,1H3.
What are the key properties of 4-methyl-5-oxopent-4-enal?
4-methyl-5-oxopent-4-enal has a molecular weight of 112.13 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-oxopent-4-enal is sourced from PubChem (CID 54190842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).