3-methylidene-5-oxopentanoic acid

C6H8O3 — CID 89425965

IUPAC3-methylidene-5-oxopentanoic acid
SMILESC=C(CC=O)CC(=O)O
InChIInChI=1S/C6H8O3/c1-5(2-3-7)4-6(8)9/h3H,1-2,4H2,(H,8,9)
InChIKeyVOJAIALKUIKKGA-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.61
Rot. Bonds4

About 3-methylidene-5-oxopentanoic acid

3-methylidene-5-oxopentanoic acid (PubChem CID 89425965) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 3-methylidene-5-oxopentanoic acid.

Molecular Properties

Compound Name3-methylidene-5-oxopentanoic acid
PubChem CID89425965
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name3-methylidene-5-oxopentanoic acid
SMILESC=C(CC=O)CC(=O)O
InChIInChI=1S/C6H8O3/c1-5(2-3-7)4-6(8)9/h3H,1-2,4H2,(H,8,9)
InChIKeyVOJAIALKUIKKGA-UHFFFAOYSA-N
XLogP0.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-oxopropanoic acid;hydrochloride
CID 172858364
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3,4-dioxohexanedial
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ethene;propanedioic acid
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buta-1,3-diene;propanedioic acid
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3-methylideneheptanoic acid
CID 13159262
4-formylpent-4-enoic acid
CID 55298799
3-oxohex-5-enoic acid
CID 22076660
4-hydroxy-3-methylidenepent-4-enoic acid
CID 89312002
CID 59059007
CID 59059007
7-methyl-3-methylideneoct-7-enal
CID 21130789

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-5-oxopentanoic acid?
The IUPAC name of 3-methylidene-5-oxopentanoic acid (CID 89425965) is 3-methylidene-5-oxopentanoic acid.
What is the SMILES notation for 3-methylidene-5-oxopentanoic acid?
The canonical SMILES for 3-methylidene-5-oxopentanoic acid is C=C(CC=O)CC(=O)O.
What is the InChIKey of 3-methylidene-5-oxopentanoic acid?
The InChIKey is VOJAIALKUIKKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-5(2-3-7)4-6(8)9/h3H,1-2,4H2,(H,8,9).
What are the key properties of 3-methylidene-5-oxopentanoic acid?
3-methylidene-5-oxopentanoic acid has a molecular weight of 128.13 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-5-oxopentanoic acid is sourced from PubChem (CID 89425965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).