4-Pentenoic acid, 2,2-dimethyl-3-oxo-, ethyl ester

C9H14O3 — CID 11229035

IUPACethyl 2,2-dimethyl-3-oxopent-4-enoate
SMILESCCOC(=O)C(C)(C)C(=O)C=C
InChIInChI=1S/C9H14O3/c1-5-7(10)9(3,4)8(11)12-6-2/h5H,1,6H2,2-4H3
InChIKeyFDGAXYOYXZQIEL-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.90
Rot. Bonds5

About 4-Pentenoic acid, 2,2-dimethyl-3-oxo-, ethyl ester

4-Pentenoic acid, 2,2-dimethyl-3-oxo-, ethyl ester (PubChem CID 11229035) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3-oxopent-4-enoate.

Molecular Properties

Compound Name4-Pentenoic acid, 2,2-dimethyl-3-oxo-, ethyl ester
PubChem CID11229035
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl 2,2-dimethyl-3-oxopent-4-enoate
SMILESCCOC(=O)C(C)(C)C(=O)C=C
InChIInChI=1S/C9H14O3/c1-5-7(10)9(3,4)8(11)12-6-2/h5H,1,6H2,2-4H3
InChIKeyFDGAXYOYXZQIEL-UHFFFAOYSA-N
XLogP1.90
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity204

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.90
H-Bond Donors ≤ 50
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

4-Pentenoic acid, 2-methyl-3-oxo-, methyl ester
CID 5090739
Ethyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77045
Ethyl 3-oxopent-4-enoate
CID 12536080
4-Pentenoic acid, 2-acetyl-2-methyl-, ethyl ester
CID 10910217
4-Pentenoic acid, 3-oxo-, 1,1-dimethylethyl ester
CID 10986696
5-Hydroxy-2,2-dimethyl-3-oxo-pent-4-enoic acid ethyl ester
CID 23253200
Ethyl 2-ethyl-3-oxopent-4-enoate
CID 25171483
Ethyl ethoxymethyleneacetoacetate
CID 54463595
Ethyl 2-fluoro-3-oxopent-4-enoate
CID 146990358
Ethyl 2-methyl-3-oxo-2-(2,2,2-trifluoroethyl)pent-4-enoate
CID 162352119
Ethyl (2R)-2-acetyl-2-methylpent-4-enoate
CID 13267393
Methyl 2-acetyl-2-methyl-4-pentenoate
CID 13355101

Frequently Asked Questions

What is the IUPAC name of 4-Pentenoic acid, 2,2-dimethyl-3-oxo-, ethyl ester?
The IUPAC name of 4-Pentenoic acid, 2,2-dimethyl-3-oxo-, ethyl ester (CID 11229035) is ethyl 2,2-dimethyl-3-oxopent-4-enoate.
What is the SMILES notation for 4-Pentenoic acid, 2,2-dimethyl-3-oxo-, ethyl ester?
The canonical SMILES for 4-Pentenoic acid, 2,2-dimethyl-3-oxo-, ethyl ester is CCOC(=O)C(C)(C)C(=O)C=C.
What is the InChIKey of 4-Pentenoic acid, 2,2-dimethyl-3-oxo-, ethyl ester?
The InChIKey is FDGAXYOYXZQIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-7(10)9(3,4)8(11)12-6-2/h5H,1,6H2,2-4H3.
What are the key properties of 4-Pentenoic acid, 2,2-dimethyl-3-oxo-, ethyl ester?
4-Pentenoic acid, 2,2-dimethyl-3-oxo-, ethyl ester has a molecular weight of 170.21 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Pentenoic acid, 2,2-dimethyl-3-oxo-, ethyl ester is sourced from PubChem (CID 11229035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).