2-methylbut-2-enedioic acid;phthalic acid

C13H12O8 — CID 67855060

IUPAC2-methylbut-2-enedioic acid;phthalic acid
SMILESCC(=CC(=O)O)C(=O)O.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C5H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-3(5(8)9)2-4(6)7/h1-4H,(H,9,10)(H,11,12);2H,1H3,(H,6,7)(H,8,9)
InChIKeyLWKCIPMBQWGUAU-UHFFFAOYSA-N
MW296.23 g/mol
LogP1.18
Rot. Bonds4

About 2-methylbut-2-enedioic acid;phthalic acid

2-methylbut-2-enedioic acid;phthalic acid (PubChem CID 67855060) has the molecular formula C13H12O8 and a molecular weight of 296.23 g/mol. Its IUPAC name is 2-methylbut-2-enedioic acid;phthalic acid.

Molecular Properties

Compound Name2-methylbut-2-enedioic acid;phthalic acid
PubChem CID67855060
Molecular FormulaC13H12O8
Molecular Weight296.23 g/mol
Exact Mass296.05
IUPAC Name2-methylbut-2-enedioic acid;phthalic acid
SMILESCC(=CC(=O)O)C(=O)O.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C5H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-3(5(8)9)2-4(6)7/h1-4H,(H,9,10)(H,11,12);2H,1H3,(H,6,7)(H,8,9)
InChIKeyLWKCIPMBQWGUAU-UHFFFAOYSA-N
XLogP1.18
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid
CID 66896559
bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810
(E)-2-methylbut-2-enedioic acid;3-phenylpropanoic acid
CID 157241211
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
but-2-enedioic acid;2-methylbut-2-enedioic acid
CID 173069076
formic acid;phthalic acid
CID 159829564
CID 174469049
CID 174469049
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
dilithium;hydride;phthalic acid
CID 173011412
bis(oxygen(2-));phthalic acid;titanium(4+)
CID 161084506

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-2-enedioic acid;phthalic acid?
The IUPAC name of 2-methylbut-2-enedioic acid;phthalic acid (CID 67855060) is 2-methylbut-2-enedioic acid;phthalic acid.
What is the SMILES notation for 2-methylbut-2-enedioic acid;phthalic acid?
The canonical SMILES for 2-methylbut-2-enedioic acid;phthalic acid is CC(=CC(=O)O)C(=O)O.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of 2-methylbut-2-enedioic acid;phthalic acid?
The InChIKey is LWKCIPMBQWGUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C5H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-3(5(8)9)2-4(6)7/h1-4H,(H,9,10)(H,11,12);2H,1H3,(H,6,7)(H,8,9).
What are the key properties of 2-methylbut-2-enedioic acid;phthalic acid?
2-methylbut-2-enedioic acid;phthalic acid has a molecular weight of 296.23 g/mol, XLogP of 1.18, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-2-enedioic acid;phthalic acid is sourced from PubChem (CID 67855060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).