2-methylbut-2-enoic acid;terephthalic acid

C13H14O6 — CID 161452509

IUPAC2-methylbut-2-enoic acid;terephthalic acid
SMILESCC=C(C)C(=O)O.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.C5H8O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-3-4(2)5(6)7/h1-4H,(H,9,10)(H,11,12);3H,1-2H3,(H,6,7)
InChIKeyWASIEWIFBAFRSZ-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.12
Rot. Bonds3

About 2-methylbut-2-enoic acid;terephthalic acid

2-methylbut-2-enoic acid;terephthalic acid (PubChem CID 161452509) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-methylbut-2-enoic acid;terephthalic acid.

Molecular Properties

Compound Name2-methylbut-2-enoic acid;terephthalic acid
PubChem CID161452509
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name2-methylbut-2-enoic acid;terephthalic acid
SMILESCC=C(C)C(=O)O.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.C5H8O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-3-4(2)5(6)7/h1-4H,(H,9,10)(H,11,12);3H,1-2H3,(H,6,7)
InChIKeyWASIEWIFBAFRSZ-UHFFFAOYSA-N
XLogP2.12
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.12
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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Frequently Asked Questions

What is the IUPAC name of 2-methylbut-2-enoic acid;terephthalic acid?
The IUPAC name of 2-methylbut-2-enoic acid;terephthalic acid (CID 161452509) is 2-methylbut-2-enoic acid;terephthalic acid.
What is the SMILES notation for 2-methylbut-2-enoic acid;terephthalic acid?
The canonical SMILES for 2-methylbut-2-enoic acid;terephthalic acid is CC=C(C)C(=O)O.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 2-methylbut-2-enoic acid;terephthalic acid?
The InChIKey is WASIEWIFBAFRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C5H8O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-3-4(2)5(6)7/h1-4H,(H,9,10)(H,11,12);3H,1-2H3,(H,6,7).
What are the key properties of 2-methylbut-2-enoic acid;terephthalic acid?
2-methylbut-2-enoic acid;terephthalic acid has a molecular weight of 266.25 g/mol, XLogP of 2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-2-enoic acid;terephthalic acid is sourced from PubChem (CID 161452509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).