1-O-ethyl 4-O-methyl (E)-2-fluoro-3-methylbut-2-enedioate

C8H11FO4 — CID 15191906

IUPAC1-O-ethyl 4-O-methyl (E)-2-fluoro-3-methylbut-2-enedioate
SMILESCCOC(=O)/C(F)=C(/C)C(=O)OC
InChIInChI=1S/C8H11FO4/c1-4-13-8(11)6(9)5(2)7(10)12-3/h4H2,1-3H3/b6-5+
InChIKeyQWTQCDITXOZALM-AATRIKPKSA-N
MW190.17 g/mol
LogP0.97
Rot. Bonds3

About 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-methylbut-2-enedioate

1-O-ethyl 4-O-methyl (E)-2-fluoro-3-methylbut-2-enedioate (PubChem CID 15191906) has the molecular formula C8H11FO4 and a molecular weight of 190.17 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-methylbut-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (E)-2-fluoro-3-methylbut-2-enedioate
PubChem CID15191906
Molecular FormulaC8H11FO4
Molecular Weight190.17 g/mol
Exact Mass190.06
IUPAC Name1-O-ethyl 4-O-methyl (E)-2-fluoro-3-methylbut-2-enedioate
SMILESCCOC(=O)/C(F)=C(/C)C(=O)OC
InChIInChI=1S/C8H11FO4/c1-4-13-8(11)6(9)5(2)7(10)12-3/h4H2,1-3H3/b6-5+
InChIKeyQWTQCDITXOZALM-AATRIKPKSA-N
XLogP0.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.17
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dimethyl-2,5-dihydrofuran-2-one
CID 338812
diethyl (Z)-2-methylbut-2-enedioate
CID 12386515
2-Butenoic acid, 2-fluoro-3-methyl-, ethyl ester
CID 10396959
Diethyl mesaconate
CID 12386514
Ethyl 2,3-dimethylbut-2-enoate
CID 15561859
dipropyl (Z)-2-fluorobut-2-enedioate
CID 5359087
Ethyl 2-fluoro-2-(oxetan-3-ylidene)acetate
CID 129977467
Diethyl 2-methylbut-2-enedioate
CID 54520939
Ethyl 2-(oxetan-3-ylidene)propanoate
CID 86698951
Methyl ethyl trifluoromethylmaleate
CID 12121556
Dimethyl 2,3-dimethylmaleate
CID 10953983
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-methylbut-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-methylbut-2-enedioate (CID 15191906) is 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-methylbut-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-methylbut-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-methylbut-2-enedioate is CCOC(=O)/C(F)=C(/C)C(=O)OC.
What is the InChIKey of 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-methylbut-2-enedioate?
The InChIKey is QWTQCDITXOZALM-AATRIKPKSA-N. The full InChI is InChI=1S/C8H11FO4/c1-4-13-8(11)6(9)5(2)7(10)12-3/h4H2,1-3H3/b6-5+.
What are the key properties of 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-methylbut-2-enedioate?
1-O-ethyl 4-O-methyl (E)-2-fluoro-3-methylbut-2-enedioate has a molecular weight of 190.17 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl (E)-2-fluoro-3-methylbut-2-enedioate is sourced from PubChem (CID 15191906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).