(E)-2-ethyl-3-phenylbut-2-enedioic acid

C12H12O4 — CID 22078115

IUPAC(E)-2-ethyl-3-phenylbut-2-enedioic acid
SMILESCC/C(C(=O)O)=C(\C(=O)O)c1ccccc1
InChIInChI=1S/C12H12O4/c1-2-9(11(13)14)10(12(15)16)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,13,14)(H,15,16)/b10-9+
InChIKeyHBDWUQCFFOUZJB-MDZDMXLPSA-N
MW220.22 g/mol
LogP2.02
Rot. Bonds4

About (E)-2-ethyl-3-phenylbut-2-enedioic acid

(E)-2-ethyl-3-phenylbut-2-enedioic acid (PubChem CID 22078115) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is (E)-2-ethyl-3-phenylbut-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-ethyl-3-phenylbut-2-enedioic acid
PubChem CID22078115
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name(E)-2-ethyl-3-phenylbut-2-enedioic acid
SMILESCC/C(C(=O)O)=C(\C(=O)O)c1ccccc1
InChIInChI=1S/C12H12O4/c1-2-9(11(13)14)10(12(15)16)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,13,14)(H,15,16)/b10-9+
InChIKeyHBDWUQCFFOUZJB-MDZDMXLPSA-N
XLogP2.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.02
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)-2,3-diphenylpent-2-enoic acid
CID 67236453
(E)-2-(2-oxodecyl)-3-phenylbut-2-enedioic acid
CID 22289156
3-cyano-2-phenylpent-2-enoic acid
CID 174922767
3,4-dihydroxy-2,5-diphenylhexa-2,4-dienedioic acid
CID 162948831
3,3-diethoxy-2-phenylprop-2-enoic acid
CID 129094256
(Z)-2-methyl-3-phenylbut-2-enedioic acid
CID 66610285
2-methyl-3-phenylbut-2-enedioic acid
CID 54439323
1-phenyl(111C)propan-1-one
CID 11159350
2-[phenyl-[4-(2-phenylethynyl)phenyl]methylidene]butanoic acid
CID 67145554
1-phenylpropan-1-one;zirconium
CID 173295106
methane;1-phenylpropan-1-one
CID 67638055
(Z)-3-methyl-2-phenylundec-2-enoic acid
CID 152642360

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethyl-3-phenylbut-2-enedioic acid?
The IUPAC name of (E)-2-ethyl-3-phenylbut-2-enedioic acid (CID 22078115) is (E)-2-ethyl-3-phenylbut-2-enedioic acid.
What is the SMILES notation for (E)-2-ethyl-3-phenylbut-2-enedioic acid?
The canonical SMILES for (E)-2-ethyl-3-phenylbut-2-enedioic acid is CC/C(C(=O)O)=C(\C(=O)O)c1ccccc1.
What is the InChIKey of (E)-2-ethyl-3-phenylbut-2-enedioic acid?
The InChIKey is HBDWUQCFFOUZJB-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H12O4/c1-2-9(11(13)14)10(12(15)16)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,13,14)(H,15,16)/b10-9+.
What are the key properties of (E)-2-ethyl-3-phenylbut-2-enedioic acid?
(E)-2-ethyl-3-phenylbut-2-enedioic acid has a molecular weight of 220.22 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethyl-3-phenylbut-2-enedioic acid is sourced from PubChem (CID 22078115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).