2-methyl-3-phenylbut-2-enedioic acid

C11H10O4 — CID 54439323

IUPAC2-methyl-3-phenylbut-2-enedioic acid
SMILESCC(C(=O)O)=C(C(=O)O)c1ccccc1
InChIInChI=1S/C11H10O4/c1-7(10(12)13)9(11(14)15)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13)(H,14,15)
InChIKeyWMYRVJWWRBMLMI-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.63
Rot. Bonds3

About 2-methyl-3-phenylbut-2-enedioic acid

2-methyl-3-phenylbut-2-enedioic acid (PubChem CID 54439323) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is 2-methyl-3-phenylbut-2-enedioic acid.

Molecular Properties

Compound Name2-methyl-3-phenylbut-2-enedioic acid
PubChem CID54439323
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name2-methyl-3-phenylbut-2-enedioic acid
SMILESCC(C(=O)O)=C(C(=O)O)c1ccccc1
InChIInChI=1S/C11H10O4/c1-7(10(12)13)9(11(14)15)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13)(H,14,15)
InChIKeyWMYRVJWWRBMLMI-UHFFFAOYSA-N
XLogP1.63
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-methyl-3-phenylbut-2-enedioic acid
CID 66610285
3,4-dihydroxy-2,5-diphenylhexa-2,4-dienedioic acid
CID 162948831
(Z)-2,3-diphenylpent-2-enoic acid
CID 67236453
2-methyl-3-phenylbut-2-enediamide
CID 71247026
3-methyl-2-phenylhex-2-enedioic acid
CID 158534590
3-hydroxy-4-phenylhex-3-ene-2,5-dione
CID 76816910
4-methoxy-3-methyl-2-phenylbut-2-enoic acid
CID 150910542
3-methoxy-2-methyl-3-phenylprop-2-enoic acid
CID 57324055
(E)-2-ethyl-3-phenylbut-2-enedioic acid
CID 22078115
2-methyl-3-phenyl-3-trimethylsilylprop-2-enoic acid
CID 5247195
3-methoxy-2,3-diphenylprop-2-enoic acid
CID 69030930
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenylbut-2-enedioic acid?
The IUPAC name of 2-methyl-3-phenylbut-2-enedioic acid (CID 54439323) is 2-methyl-3-phenylbut-2-enedioic acid.
What is the SMILES notation for 2-methyl-3-phenylbut-2-enedioic acid?
The canonical SMILES for 2-methyl-3-phenylbut-2-enedioic acid is CC(C(=O)O)=C(C(=O)O)c1ccccc1.
What is the InChIKey of 2-methyl-3-phenylbut-2-enedioic acid?
The InChIKey is WMYRVJWWRBMLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-7(10(12)13)9(11(14)15)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-methyl-3-phenylbut-2-enedioic acid?
2-methyl-3-phenylbut-2-enedioic acid has a molecular weight of 206.20 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenylbut-2-enedioic acid is sourced from PubChem (CID 54439323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).