(Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid

C14H14O6 — CID 66896559

IUPAC(Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)O.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C9H8O2.C5H6O4/c10-9(11)7-6-8-4-2-1-3-5-8;1-3(5(8)9)2-4(6)7/h1-7H,(H,10,11);2H,1H3,(H,6,7)(H,8,9)/b;3-2-
InChIKeyABUOLJFCKMBLMW-AHNKWOMYSA-N
MW278.26 g/mol
LogP1.89
Rot. Bonds4

About (Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid

(Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid (PubChem CID 66896559) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is (Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid
PubChem CID66896559
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name(Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)O.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C9H8O2.C5H6O4/c10-9(11)7-6-8-4-2-1-3-5-8;1-3(5(8)9)2-4(6)7/h1-7H,(H,10,11);2H,1H3,(H,6,7)(H,8,9)/b;3-2-
InChIKeyABUOLJFCKMBLMW-AHNKWOMYSA-N
XLogP1.89
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.89
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

2-methyl-3-phenylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 67448795
(Z)-3-phenylprop-2-enoic acid
CID 5372954
2-methylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 157125853
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
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
4-benzylidene-2-methyl-6-phenylhexa-2,5-dienoic acid
CID 87076183
ethane;methanamine;(E)-3-phenylprop-2-enoic acid
CID 142207731

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid?
The IUPAC name of (Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid (CID 66896559) is (Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid.
What is the SMILES notation for (Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid?
The canonical SMILES for (Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid is C/C(=C/C(=O)O)C(=O)O.O=C(O)C=Cc1ccccc1.
What is the InChIKey of (Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid?
The InChIKey is ABUOLJFCKMBLMW-AHNKWOMYSA-N. The full InChI is InChI=1S/C9H8O2.C5H6O4/c10-9(11)7-6-8-4-2-1-3-5-8;1-3(5(8)9)2-4(6)7/h1-7H,(H,10,11);2H,1H3,(H,6,7)(H,8,9)/b;3-2-.
What are the key properties of (Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid?
(Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid has a molecular weight of 278.26 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid is sourced from PubChem (CID 66896559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).