ethyl 3-formyl-2-methyl-4-oxobut-2-enoate

C8H10O4 — CID 175554584

IUPACethyl 3-formyl-2-methyl-4-oxobut-2-enoate
SMILESCCOC(=O)C(C)=C(C=O)C=O
InChIInChI=1S/C8H10O4/c1-3-12-8(11)6(2)7(4-9)5-10/h4-5H,3H2,1-2H3
InChIKeyGYYAWVOPBOPNFG-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.26
Rot. Bonds4

About ethyl 3-formyl-2-methyl-4-oxobut-2-enoate

ethyl 3-formyl-2-methyl-4-oxobut-2-enoate (PubChem CID 175554584) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is ethyl 3-formyl-2-methyl-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 3-formyl-2-methyl-4-oxobut-2-enoate
PubChem CID175554584
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Nameethyl 3-formyl-2-methyl-4-oxobut-2-enoate
SMILESCCOC(=O)C(C)=C(C=O)C=O
InChIInChI=1S/C8H10O4/c1-3-12-8(11)6(2)7(4-9)5-10/h4-5H,3H2,1-2H3
InChIKeyGYYAWVOPBOPNFG-UHFFFAOYSA-N
XLogP0.26
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate
CID 124678637
ethyl 3,3-diformamido-2-methylprop-2-enoate
CID 87660528
(E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride
CID 88651089
ethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate
CID 54721321
ethyl 2-oxo(213C)propanoate
CID 71309469
CID 159370772
CID 159370772
ethyl 2,3-dimethylbut-2-enoate;bis(prop-2-enoic acid)
CID 174830905
ethyl (E)-3-(ethylideneamino)-2-methylbut-2-enoate
CID 143807792
diethyl oxalate;ethyl acetate
CID 160900883
CID 159689459
CID 159689459
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291
ethyl acetate;formic acid;propan-2-one;hydrochloride
CID 175279628

Frequently Asked Questions

What is the IUPAC name of ethyl 3-formyl-2-methyl-4-oxobut-2-enoate?
The IUPAC name of ethyl 3-formyl-2-methyl-4-oxobut-2-enoate (CID 175554584) is ethyl 3-formyl-2-methyl-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 3-formyl-2-methyl-4-oxobut-2-enoate?
The canonical SMILES for ethyl 3-formyl-2-methyl-4-oxobut-2-enoate is CCOC(=O)C(C)=C(C=O)C=O.
What is the InChIKey of ethyl 3-formyl-2-methyl-4-oxobut-2-enoate?
The InChIKey is GYYAWVOPBOPNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-3-12-8(11)6(2)7(4-9)5-10/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 3-formyl-2-methyl-4-oxobut-2-enoate?
ethyl 3-formyl-2-methyl-4-oxobut-2-enoate has a molecular weight of 170.16 g/mol, XLogP of 0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-formyl-2-methyl-4-oxobut-2-enoate is sourced from PubChem (CID 175554584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).