(E)-2-methylbut-2-enedioic acid;3-phenylpropanoic acid

C14H16O6 — CID 157241211

IUPAC(E)-2-methylbut-2-enedioic acid;3-phenylpropanoic acid
SMILESC/C(=C\C(=O)O)C(=O)O.O=C(O)CCc1ccccc1
InChIInChI=1S/C9H10O2.C5H6O4/c10-9(11)7-6-8-4-2-1-3-5-8;1-3(5(8)9)2-4(6)7/h1-5H,6-7H2,(H,10,11);2H,1H3,(H,6,7)(H,8,9)/b;3-2+
InChIKeyAVFUQQABRQFYAT-ZPYUXNTASA-N
MW280.28 g/mol
LogP1.81
Rot. Bonds5

About (E)-2-methylbut-2-enedioic acid;3-phenylpropanoic acid

(E)-2-methylbut-2-enedioic acid;3-phenylpropanoic acid (PubChem CID 157241211) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is (E)-2-methylbut-2-enedioic acid;3-phenylpropanoic acid.

Molecular Properties

Compound Name(E)-2-methylbut-2-enedioic acid;3-phenylpropanoic acid
PubChem CID157241211
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name(E)-2-methylbut-2-enedioic acid;3-phenylpropanoic acid
SMILESC/C(=C\C(=O)O)C(=O)O.O=C(O)CCc1ccccc1
InChIInChI=1S/C9H10O2.C5H6O4/c10-9(11)7-6-8-4-2-1-3-5-8;1-3(5(8)9)2-4(6)7/h1-5H,6-7H2,(H,10,11);2H,1H3,(H,6,7)(H,8,9)/b;3-2+
InChIKeyAVFUQQABRQFYAT-ZPYUXNTASA-N
XLogP1.81
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

lanthanum;3-phenylpropanoic acid
CID 174887955
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
2-methylbut-2-enedioic acid;phthalic acid
CID 67855060
methanol;3-phenylpropanoic acid;prop-1-yne
CID 167587134
3-phenylpropanoic acid;(E)-3-phenylprop-2-enoic acid
CID 175391892
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
benzoyl iodide;3-phenylpropanoic acid
CID 143765725
(Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid
CID 66896559
(E)-4-methyl-6-phenylhex-3-enoic acid
CID 129195259
bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810
4-phenylbutan-2-one;prop-1-ene
CID 166128425
3-methyl-4-phenylbut-2-enoic acid
CID 22414

Frequently Asked Questions

What is the IUPAC name of (E)-2-methylbut-2-enedioic acid;3-phenylpropanoic acid?
The IUPAC name of (E)-2-methylbut-2-enedioic acid;3-phenylpropanoic acid (CID 157241211) is (E)-2-methylbut-2-enedioic acid;3-phenylpropanoic acid.
What is the SMILES notation for (E)-2-methylbut-2-enedioic acid;3-phenylpropanoic acid?
The canonical SMILES for (E)-2-methylbut-2-enedioic acid;3-phenylpropanoic acid is C/C(=C\C(=O)O)C(=O)O.O=C(O)CCc1ccccc1.
What is the InChIKey of (E)-2-methylbut-2-enedioic acid;3-phenylpropanoic acid?
The InChIKey is AVFUQQABRQFYAT-ZPYUXNTASA-N. The full InChI is InChI=1S/C9H10O2.C5H6O4/c10-9(11)7-6-8-4-2-1-3-5-8;1-3(5(8)9)2-4(6)7/h1-5H,6-7H2,(H,10,11);2H,1H3,(H,6,7)(H,8,9)/b;3-2+.
What are the key properties of (E)-2-methylbut-2-enedioic acid;3-phenylpropanoic acid?
(E)-2-methylbut-2-enedioic acid;3-phenylpropanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylbut-2-enedioic acid;3-phenylpropanoic acid is sourced from PubChem (CID 157241211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).