5-ethoxy-4-methyl-5-oxopent-2-enoic acid

C8H12O4 — CID 54460089

IUPAC5-ethoxy-4-methyl-5-oxopent-2-enoic acid
SMILESCCOC(=O)C(C)C=CC(=O)O
InChIInChI=1S/C8H12O4/c1-3-12-8(11)6(2)4-5-7(9)10/h4-6H,3H2,1-2H3,(H,9,10)
InChIKeyXBAAOCPUBNNAAM-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.83
Rot. Bonds4

About 5-ethoxy-4-methyl-5-oxopent-2-enoic acid

5-ethoxy-4-methyl-5-oxopent-2-enoic acid (PubChem CID 54460089) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 5-ethoxy-4-methyl-5-oxopent-2-enoic acid.

Molecular Properties

Compound Name5-ethoxy-4-methyl-5-oxopent-2-enoic acid
PubChem CID54460089
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name5-ethoxy-4-methyl-5-oxopent-2-enoic acid
SMILESCCOC(=O)C(C)C=CC(=O)O
InChIInChI=1S/C8H12O4/c1-3-12-8(11)6(2)4-5-7(9)10/h4-6H,3H2,1-2H3,(H,9,10)
InChIKeyXBAAOCPUBNNAAM-UHFFFAOYSA-N
XLogP0.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methylpent-3-enoate
CID 53428586
(E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid
CID 135380311
(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
CID 15576075
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
(E)-4-aminohept-2-enoic acid
CID 116940801
4-ethylhepta-2,5-dienedioic acid
CID 54361689
diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate
CID 134885080
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847
CID 87309385
CID 87309385
sodium (E)-4-ethoxy-4-oxobut-2-enoic acid
CID 20838311
carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 175217874

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-4-methyl-5-oxopent-2-enoic acid?
The IUPAC name of 5-ethoxy-4-methyl-5-oxopent-2-enoic acid (CID 54460089) is 5-ethoxy-4-methyl-5-oxopent-2-enoic acid.
What is the SMILES notation for 5-ethoxy-4-methyl-5-oxopent-2-enoic acid?
The canonical SMILES for 5-ethoxy-4-methyl-5-oxopent-2-enoic acid is CCOC(=O)C(C)C=CC(=O)O.
What is the InChIKey of 5-ethoxy-4-methyl-5-oxopent-2-enoic acid?
The InChIKey is XBAAOCPUBNNAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-12-8(11)6(2)4-5-7(9)10/h4-6H,3H2,1-2H3,(H,9,10).
What are the key properties of 5-ethoxy-4-methyl-5-oxopent-2-enoic acid?
5-ethoxy-4-methyl-5-oxopent-2-enoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4-methyl-5-oxopent-2-enoic acid is sourced from PubChem (CID 54460089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).