ethyl 3-ethyl-2-oxopent-3-enoate

C9H14O3 — CID 86179398

IUPACethyl 3-ethyl-2-oxopent-3-enoate
SMILESCC=C(CC)C(=O)C(=O)OCC
InChIInChI=1S/C9H14O3/c1-4-7(5-2)8(10)9(11)12-6-3/h4H,5-6H2,1-3H3
InChIKeySIGWIPWOAFOJTK-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds4

About ethyl 3-ethyl-2-oxopent-3-enoate

ethyl 3-ethyl-2-oxopent-3-enoate (PubChem CID 86179398) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 3-ethyl-2-oxopent-3-enoate.

Molecular Properties

Compound Nameethyl 3-ethyl-2-oxopent-3-enoate
PubChem CID86179398
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl 3-ethyl-2-oxopent-3-enoate
SMILESCC=C(CC)C(=O)C(=O)OCC
InChIInChI=1S/C9H14O3/c1-4-7(5-2)8(10)9(11)12-6-3/h4H,5-6H2,1-3H3
InChIKeySIGWIPWOAFOJTK-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 11458088
Methyl 3-ethyl-2-oxo-3-pentenoate
CID 85610252
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4-Methyl-2-oxo-pent-3-enoic acid ethyl ester
CID 14974593
methyl (Z)-5,5-dimethyl-2-oxo-3-prop-2-enylhex-3-enoate
CID 14383861
Ethyl trans-3-acetyl-3-pentenoate
CID 15140667
1-(3,4-Dihydro-2H-pyran-6-yl)-2-methylidenebutan-1-one
CID 71377804
Ethyl 2-oxo-3-vinyl-3-pentenoate
CID 129766994
(4E)-2-ethoxy-4-ethyl-6,6-dimethylhepta-1,4-dien-3-one
CID 134879313
(4E)-2-ethoxy-4-ethylhepta-1,4-dien-3-one
CID 134895517
2-Cyclopenten-1-one, 5-(acetyloxy)-3-methyl-
CID 11309625
(3-Methyl-2-oxocyclopent-3-en-1-yl) acetate
CID 45083097

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-2-oxopent-3-enoate?
The IUPAC name of ethyl 3-ethyl-2-oxopent-3-enoate (CID 86179398) is ethyl 3-ethyl-2-oxopent-3-enoate.
What is the SMILES notation for ethyl 3-ethyl-2-oxopent-3-enoate?
The canonical SMILES for ethyl 3-ethyl-2-oxopent-3-enoate is CC=C(CC)C(=O)C(=O)OCC.
What is the InChIKey of ethyl 3-ethyl-2-oxopent-3-enoate?
The InChIKey is SIGWIPWOAFOJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-7(5-2)8(10)9(11)12-6-3/h4H,5-6H2,1-3H3.
What are the key properties of ethyl 3-ethyl-2-oxopent-3-enoate?
ethyl 3-ethyl-2-oxopent-3-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-2-oxopent-3-enoate is sourced from PubChem (CID 86179398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).