5-ethoxy-2-methylidene-5-oxopentanoic acid

C8H12O4 — CID 19745038

IUPAC5-ethoxy-2-methylidene-5-oxopentanoic acid
SMILESC=C(CCC(=O)OCC)C(=O)O
InChIInChI=1S/C8H12O4/c1-3-12-7(9)5-4-6(2)8(10)11/h2-5H2,1H3,(H,10,11)
InChIKeyJGEBSIWAPQYPOK-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.97
Rot. Bonds5

About 5-ethoxy-2-methylidene-5-oxopentanoic acid

5-ethoxy-2-methylidene-5-oxopentanoic acid (PubChem CID 19745038) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 5-ethoxy-2-methylidene-5-oxopentanoic acid.

Molecular Properties

Compound Name5-ethoxy-2-methylidene-5-oxopentanoic acid
PubChem CID19745038
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name5-ethoxy-2-methylidene-5-oxopentanoic acid
SMILESC=C(CCC(=O)OCC)C(=O)O
InChIInChI=1S/C8H12O4/c1-3-12-7(9)5-4-6(2)8(10)11/h2-5H2,1H3,(H,10,11)
InChIKeyJGEBSIWAPQYPOK-UHFFFAOYSA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-ethoxy-2-methylidene-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 102068814
CID 102068814
benzene;4-ethoxy-4-oxobutanoic acid
CID 67333370
acetic acid;ethyl 4-oxopentanoate
CID 173361245
diethyl 4-ethylideneheptanedioate
CID 52912519
sodium;4-ethoxy-4-oxobutanoic acid;hydride
CID 173021123
ethyl 4-formylpent-4-enoate
CID 13223493
4-O-ethyl 1-O-methyl butanedioate
CID 522068
diethyl 6-methylideneundecanedioate
CID 57123077
1-O-ethyl 4-O-formyl butanedioate
CID 91193992
ethyl 4-oxobutanoate;2-methylprop-2-enoic acid
CID 175264095
ethyl 6-methyl-4-oxohept-6-enoate
CID 15103077
ethyl butanoate
CID 7762

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-methylidene-5-oxopentanoic acid?
The IUPAC name of 5-ethoxy-2-methylidene-5-oxopentanoic acid (CID 19745038) is 5-ethoxy-2-methylidene-5-oxopentanoic acid.
What is the SMILES notation for 5-ethoxy-2-methylidene-5-oxopentanoic acid?
The canonical SMILES for 5-ethoxy-2-methylidene-5-oxopentanoic acid is C=C(CCC(=O)OCC)C(=O)O.
What is the InChIKey of 5-ethoxy-2-methylidene-5-oxopentanoic acid?
The InChIKey is JGEBSIWAPQYPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-12-7(9)5-4-6(2)8(10)11/h2-5H2,1H3,(H,10,11).
What are the key properties of 5-ethoxy-2-methylidene-5-oxopentanoic acid?
5-ethoxy-2-methylidene-5-oxopentanoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-methylidene-5-oxopentanoic acid is sourced from PubChem (CID 19745038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).