4-O-ethyl 1-O-[(E)-4-methoxy-4-oxobut-2-enoyl] (E)-2-methylbut-2-enedioate

C12H14O7 — CID 146540945

IUPAC4-O-ethyl 1-O-[(E)-4-methoxy-4-oxobut-2-enoyl] (E)-2-methylbut-2-enedioate
SMILESCCOC(=O)/C=C(\C)C(=O)OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C12H14O7/c1-4-18-11(15)7-8(2)12(16)19-10(14)6-5-9(13)17-3/h5-7H,4H2,1-3H3/b6-5+,8-7+
InChIKeyJWMPBKDOADHPLP-BSWSSELBSA-N
MW270.24 g/mol
LogP0.29
Rot. Bonds5

About 4-O-ethyl 1-O-[(E)-4-methoxy-4-oxobut-2-enoyl] (E)-2-methylbut-2-enedioate

4-O-ethyl 1-O-[(E)-4-methoxy-4-oxobut-2-enoyl] (E)-2-methylbut-2-enedioate (PubChem CID 146540945) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is 4-O-ethyl 1-O-[(E)-4-methoxy-4-oxobut-2-enoyl] (E)-2-methylbut-2-enedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-[(E)-4-methoxy-4-oxobut-2-enoyl] (E)-2-methylbut-2-enedioate
PubChem CID146540945
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Name4-O-ethyl 1-O-[(E)-4-methoxy-4-oxobut-2-enoyl] (E)-2-methylbut-2-enedioate
SMILESCCOC(=O)/C=C(\C)C(=O)OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C12H14O7/c1-4-18-11(15)7-8(2)12(16)19-10(14)6-5-9(13)17-3/h5-7H,4H2,1-3H3/b6-5+,8-7+
InChIKeyJWMPBKDOADHPLP-BSWSSELBSA-N
XLogP0.29
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
dimethyl (Z)-but-2-enedioate;ethyl acetate
CID 174859797
4-O-(2-ethoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate
CID 139903712
1-O,1-O-diethyl 4-O-methyl (3E)-2-methylbuta-1,3-diene-1,1,4-tricarboxylate
CID 134993328
ethyl (Z)-4-bromo-3-methylbut-2-enoate
CID 10442996
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
4-O-ethyl 1-O-methyl (E)-2-ethylbut-2-enedioate
CID 15881677
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
5-O-ethyl 1-O-methyl 4-methylidenepent-2-enedioate
CID 173366689
1-O-methyl 4-O-propyl 2-methylbut-2-enedioate
CID 175490226
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate
CID 175217873

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-[(E)-4-methoxy-4-oxobut-2-enoyl] (E)-2-methylbut-2-enedioate?
The IUPAC name of 4-O-ethyl 1-O-[(E)-4-methoxy-4-oxobut-2-enoyl] (E)-2-methylbut-2-enedioate (CID 146540945) is 4-O-ethyl 1-O-[(E)-4-methoxy-4-oxobut-2-enoyl] (E)-2-methylbut-2-enedioate.
What is the SMILES notation for 4-O-ethyl 1-O-[(E)-4-methoxy-4-oxobut-2-enoyl] (E)-2-methylbut-2-enedioate?
The canonical SMILES for 4-O-ethyl 1-O-[(E)-4-methoxy-4-oxobut-2-enoyl] (E)-2-methylbut-2-enedioate is CCOC(=O)/C=C(\C)C(=O)OC(=O)/C=C/C(=O)OC.
What is the InChIKey of 4-O-ethyl 1-O-[(E)-4-methoxy-4-oxobut-2-enoyl] (E)-2-methylbut-2-enedioate?
The InChIKey is JWMPBKDOADHPLP-BSWSSELBSA-N. The full InChI is InChI=1S/C12H14O7/c1-4-18-11(15)7-8(2)12(16)19-10(14)6-5-9(13)17-3/h5-7H,4H2,1-3H3/b6-5+,8-7+.
What are the key properties of 4-O-ethyl 1-O-[(E)-4-methoxy-4-oxobut-2-enoyl] (E)-2-methylbut-2-enedioate?
4-O-ethyl 1-O-[(E)-4-methoxy-4-oxobut-2-enoyl] (E)-2-methylbut-2-enedioate has a molecular weight of 270.24 g/mol, XLogP of 0.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-[(E)-4-methoxy-4-oxobut-2-enoyl] (E)-2-methylbut-2-enedioate is sourced from PubChem (CID 146540945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).