2-ethoxy-2-methyl-3-oxopent-4-enoic acid

C8H12O4 — CID 174884314

IUPAC2-ethoxy-2-methyl-3-oxopent-4-enoic acid
SMILESC=CC(=O)C(C)(OCC)C(=O)O
InChIInChI=1S/C8H12O4/c1-4-6(9)8(3,7(10)11)12-5-2/h4H,1,5H2,2-3H3,(H,10,11)
InChIKeyLLSSZBJHTJAQPV-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.62
Rot. Bonds5

About 2-ethoxy-2-methyl-3-oxopent-4-enoic acid

2-ethoxy-2-methyl-3-oxopent-4-enoic acid (PubChem CID 174884314) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-ethoxy-2-methyl-3-oxopent-4-enoic acid.

Molecular Properties

Compound Name2-ethoxy-2-methyl-3-oxopent-4-enoic acid
PubChem CID174884314
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-ethoxy-2-methyl-3-oxopent-4-enoic acid
SMILESC=CC(=O)C(C)(OCC)C(=O)O
InChIInChI=1S/C8H12O4/c1-4-6(9)8(3,7(10)11)12-5-2/h4H,1,5H2,2-3H3,(H,10,11)
InChIKeyLLSSZBJHTJAQPV-UHFFFAOYSA-N
XLogP0.62
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 ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phosphono 2-ethoxy-2-methyl-3-oxopent-4-enoate
CID 174813927
prop-2-enoic acid;1,1,1-triethoxypropane
CID 174826427
3-ethoxy-3-methylpent-4-en-2-one
CID 71399854
acetic acid;1,1,1-triethoxyethane
CID 90101940
2-hydroperoxy-2-methylpropane;prop-2-enoic acid
CID 158563698
2,2-dimethylbutane;tris(prop-2-enoic acid)
CID 86744534
2-(2-ethoxypropan-2-yloxy)acetic acid
CID 89112124
prop-2-enoic acid;4,4,4-triethoxybutan-1-ol
CID 159483376
4,4-difluoropent-1-en-3-one
CID 89392918
2-methyl-2-(4-methylhexa-1,3-dien-3-yl)propanedioic acid
CID 90731067
2,2-dimethylpropanoic acid;prop-2-enoic acid
CID 88656753
3-hydroxy-3-methyl-4-oxohex-5-enoic acid
CID 174505958

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-methyl-3-oxopent-4-enoic acid?
The IUPAC name of 2-ethoxy-2-methyl-3-oxopent-4-enoic acid (CID 174884314) is 2-ethoxy-2-methyl-3-oxopent-4-enoic acid.
What is the SMILES notation for 2-ethoxy-2-methyl-3-oxopent-4-enoic acid?
The canonical SMILES for 2-ethoxy-2-methyl-3-oxopent-4-enoic acid is C=CC(=O)C(C)(OCC)C(=O)O.
What is the InChIKey of 2-ethoxy-2-methyl-3-oxopent-4-enoic acid?
The InChIKey is LLSSZBJHTJAQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-6(9)8(3,7(10)11)12-5-2/h4H,1,5H2,2-3H3,(H,10,11).
What are the key properties of 2-ethoxy-2-methyl-3-oxopent-4-enoic acid?
2-ethoxy-2-methyl-3-oxopent-4-enoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-methyl-3-oxopent-4-enoic acid is sourced from PubChem (CID 174884314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).