ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate

C9H14O3 — CID 124678637

IUPACethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate
SMILESCCOC(=O)/C(C)=C(/C)C(C)=O
InChIInChI=1S/C9H14O3/c1-5-12-9(11)7(3)6(2)8(4)10/h5H2,1-4H3/b7-6-
InChIKeyXSMDEAVNXYFLQQ-SREVYHEPSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds3

About ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate

ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate (PubChem CID 124678637) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate
PubChem CID124678637
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate
SMILESCCOC(=O)/C(C)=C(/C)C(C)=O
InChIInChI=1S/C9H14O3/c1-5-12-9(11)7(3)6(2)8(4)10/h5H2,1-4H3/b7-6-
InChIKeyXSMDEAVNXYFLQQ-SREVYHEPSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-oxo(213C)propanoate
CID 71309469
(E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride
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CID 159689459
CID 159689459
CID 159370772
CID 159370772
ethyl 3-formyl-2-methyl-4-oxobut-2-enoate
CID 175554584
diethyl oxalate;ethyl acetate
CID 160900883
ethyl 2-oxopropanoate;nitrous acid
CID 174912891
ethyl 3-amino-2,4-dimethylpent-2-enoate
CID 175523894
ethyl 3-amino-2-methylhex-2-enoate
CID 173097015
1-O-ethyl 4-O-methyl (Z)-3-hydroxy-2-methylbut-2-enedioate
CID 134922200
ethyl 2-methylprop-2-enoate
CID 130475774
ethyl 4,4-dimethoxy-2,3-dimethylbut-2-enoate
CID 131855889

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate?
The IUPAC name of ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate (CID 124678637) is ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate.
What is the SMILES notation for ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate?
The canonical SMILES for ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate is CCOC(=O)/C(C)=C(/C)C(C)=O.
What is the InChIKey of ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate?
The InChIKey is XSMDEAVNXYFLQQ-SREVYHEPSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-12-9(11)7(3)6(2)8(4)10/h5H2,1-4H3/b7-6-.
What are the key properties of ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate?
ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate is sourced from PubChem (CID 124678637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).