(Z)-2-[(E)-2-phenylethenyl]but-2-enedioic acid

C12H10O4 — CID 57461899

IUPAC(Z)-2-[(E)-2-phenylethenyl]but-2-enedioic acid
SMILESO=C(O)/C=C(/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C12H10O4/c13-11(14)8-10(12(15)16)7-6-9-4-2-1-3-5-9/h1-8H,(H,13,14)(H,15,16)/b7-6+,10-8-
InChIKeyDTCCVIYSGXONHU-QDJLDCPTSA-N
MW218.21 g/mol
LogP1.80
Rot. Bonds4

About (Z)-2-[(E)-2-phenylethenyl]but-2-enedioic acid

(Z)-2-[(E)-2-phenylethenyl]but-2-enedioic acid (PubChem CID 57461899) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is (Z)-2-[(E)-2-phenylethenyl]but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-[(E)-2-phenylethenyl]but-2-enedioic acid
PubChem CID57461899
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name(Z)-2-[(E)-2-phenylethenyl]but-2-enedioic acid
SMILESO=C(O)/C=C(/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C12H10O4/c13-11(14)8-10(12(15)16)7-6-9-4-2-1-3-5-9/h1-8H,(H,13,14)(H,15,16)/b7-6+,10-8-
InChIKeyDTCCVIYSGXONHU-QDJLDCPTSA-N
XLogP1.80
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4E)-3-deuteriooxycarbonyl-5-phenylpenta-2,4-dienoic acid
CID 175701641
ethenesulfonic acid;2-(2-phenylethenyl)but-2-enedioic acid
CID 173369253
(Z)-2-[(E)-2-(4-aminophenyl)ethenyl]but-2-enedioic acid
CID 163361790
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(Z)-2-[(E)-2-(4-nitrophenyl)ethenyl]but-2-enedioic acid
CID 163361789
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
(4E)-3-methyl-5-phenylpenta-2,4-dienoic acid
CID 774941
(Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid
CID 66896559

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(E)-2-phenylethenyl]but-2-enedioic acid?
The IUPAC name of (Z)-2-[(E)-2-phenylethenyl]but-2-enedioic acid (CID 57461899) is (Z)-2-[(E)-2-phenylethenyl]but-2-enedioic acid.
What is the SMILES notation for (Z)-2-[(E)-2-phenylethenyl]but-2-enedioic acid?
The canonical SMILES for (Z)-2-[(E)-2-phenylethenyl]but-2-enedioic acid is O=C(O)/C=C(/C=C/c1ccccc1)C(=O)O.
What is the InChIKey of (Z)-2-[(E)-2-phenylethenyl]but-2-enedioic acid?
The InChIKey is DTCCVIYSGXONHU-QDJLDCPTSA-N. The full InChI is InChI=1S/C12H10O4/c13-11(14)8-10(12(15)16)7-6-9-4-2-1-3-5-9/h1-8H,(H,13,14)(H,15,16)/b7-6+,10-8-.
What are the key properties of (Z)-2-[(E)-2-phenylethenyl]but-2-enedioic acid?
(Z)-2-[(E)-2-phenylethenyl]but-2-enedioic acid has a molecular weight of 218.21 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(E)-2-phenylethenyl]but-2-enedioic acid is sourced from PubChem (CID 57461899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).