ethyl 2,2-dimethyl-3-oxopent-4-enoate

C9H14O3 — CID 11229035

IUPACethyl 2,2-dimethyl-3-oxopent-4-enoate
SMILESC=CC(=O)C(C)(C)C(=O)OCC
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
LogP1.33
Rot. Bonds4

About ethyl 2,2-dimethyl-3-oxopent-4-enoate

ethyl 2,2-dimethyl-3-oxopent-4-enoate (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 Nameethyl 2,2-dimethyl-3-oxopent-4-enoate
PubChem CID11229035
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl 2,2-dimethyl-3-oxopent-4-enoate
SMILESC=CC(=O)C(C)(C)C(=O)OCC
InChIInChI=1S/C9H14O3/c1-5-7(10)9(3,4)8(11)12-6-2/h5H,1,6H2,2-4H3
InChIKeyFDGAXYOYXZQIEL-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
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 ethyl 2,2-dimethyl-3-oxopent-4-enoate?
The IUPAC name of ethyl 2,2-dimethyl-3-oxopent-4-enoate (CID 11229035) is ethyl 2,2-dimethyl-3-oxopent-4-enoate.
What is the SMILES notation for ethyl 2,2-dimethyl-3-oxopent-4-enoate?
The canonical SMILES for ethyl 2,2-dimethyl-3-oxopent-4-enoate is C=CC(=O)C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 2,2-dimethyl-3-oxopent-4-enoate?
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 ethyl 2,2-dimethyl-3-oxopent-4-enoate?
ethyl 2,2-dimethyl-3-oxopent-4-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-3-oxopent-4-enoate is sourced from PubChem (CID 11229035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).