but-3-enoic acid;terephthalic acid

C12H12O6 — CID 158519909

IUPACbut-3-enoic acid;terephthalic acid
SMILESC=CCC(=O)O.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.C4H6O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-2-3-4(5)6/h1-4H,(H,9,10)(H,11,12);2H,1,3H2,(H,5,6)
InChIKeyHMCANDHHYNKFNS-UHFFFAOYSA-N
MW252.22 g/mol
LogP1.73
Rot. Bonds4

About but-3-enoic acid;terephthalic acid

but-3-enoic acid;terephthalic acid (PubChem CID 158519909) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is but-3-enoic acid;terephthalic acid.

Molecular Properties

Compound Namebut-3-enoic acid;terephthalic acid
PubChem CID158519909
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Namebut-3-enoic acid;terephthalic acid
SMILESC=CCC(=O)O.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.C4H6O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-2-3-4(5)6/h1-4H,(H,9,10)(H,11,12);2H,1,3H2,(H,5,6)
InChIKeyHMCANDHHYNKFNS-UHFFFAOYSA-N
XLogP1.73
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-carboxyphenyl)octa-1,4,7-trien-4-yl]benzoic acid
CID 67613147
bis(prop-1-ene);terephthalic acid
CID 159254525
ethene;terephthalic acid
CID 18755810
terephthalic acid
CID 160582437
ethene;prop-1-ene;terephthalic acid
CID 70629697
4-prop-2-enoxycarbonylbenzoic acid
CID 18349855
but-3-enoic acid;dichloromethane
CID 174886985
4-(4-ethenylphenyl)benzoic acid
CID 10955203
buta-1,3-diene;but-3-enoic acid;styrene
CID 174962905
benzene;4-prop-2-enoxybenzoic acid
CID 174857047
chromium;terephthalic acid
CID 87187082
terephthalic acid;dihydrofluoride
CID 70485309

Frequently Asked Questions

What is the IUPAC name of but-3-enoic acid;terephthalic acid?
The IUPAC name of but-3-enoic acid;terephthalic acid (CID 158519909) is but-3-enoic acid;terephthalic acid.
What is the SMILES notation for but-3-enoic acid;terephthalic acid?
The canonical SMILES for but-3-enoic acid;terephthalic acid is C=CCC(=O)O.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of but-3-enoic acid;terephthalic acid?
The InChIKey is HMCANDHHYNKFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C4H6O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-2-3-4(5)6/h1-4H,(H,9,10)(H,11,12);2H,1,3H2,(H,5,6).
What are the key properties of but-3-enoic acid;terephthalic acid?
but-3-enoic acid;terephthalic acid has a molecular weight of 252.22 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enoic acid;terephthalic acid is sourced from PubChem (CID 158519909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).