2-hydroxy-3-(2-phenylethenyl)butanedioic acid

C12H12O5 — CID 67880957

IUPAC2-hydroxy-3-(2-phenylethenyl)butanedioic acid
SMILESO=C(O)C(O)C(C=Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H12O5/c13-10(12(16)17)9(11(14)15)7-6-8-4-2-1-3-5-8/h1-7,9-10,13H,(H,14,15)(H,16,17)
InChIKeyORYZOPMQCAQMSJ-UHFFFAOYSA-N
MW236.22 g/mol
LogP0.85
Rot. Bonds5

About 2-hydroxy-3-(2-phenylethenyl)butanedioic acid

2-hydroxy-3-(2-phenylethenyl)butanedioic acid (PubChem CID 67880957) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 2-hydroxy-3-(2-phenylethenyl)butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-3-(2-phenylethenyl)butanedioic acid
PubChem CID67880957
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name2-hydroxy-3-(2-phenylethenyl)butanedioic acid
SMILESO=C(O)C(O)C(C=Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H12O5/c13-10(12(16)17)9(11(14)15)7-6-8-4-2-1-3-5-8/h1-7,9-10,13H,(H,14,15)(H,16,17)
InChIKeyORYZOPMQCAQMSJ-UHFFFAOYSA-N
XLogP0.85
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethenyl-4-phenylbut-3-enoic acid
CID 54369219
3-phenylprop-2-ene-1,1-diol
CID 54432533
benzaldehyde;2,3-dihydroxybutanedioic acid
CID 159567937
(2R)-2,4-diphenylbut-3-enoic acid
CID 3246496
(2S,3E,5E)-2-hydroxy-6-phenylhexa-3,5-dienoic acid
CID 102074553
chloroethene;2-ethenyl-4-phenylbut-3-enoic acid
CID 88778959
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765
2-[(E)-2-phenylethenyl]butanedioic acid
CID 23424304
(E)-2-methoxy-4-phenylbut-3-enoic acid
CID 11217749
3-oxo-5-phenyl-2-(2-phenylethenyl)pent-4-enoic acid
CID 91519477
2,3-dihydroxy-4-oxo-4-(3-phenylprop-2-enoyloxy)butanoic acid
CID 161032725
(1E,3R,5S,6E)-1,7-diphenylhepta-1,6-diene-3,5-diol
CID 122402908

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(2-phenylethenyl)butanedioic acid?
The IUPAC name of 2-hydroxy-3-(2-phenylethenyl)butanedioic acid (CID 67880957) is 2-hydroxy-3-(2-phenylethenyl)butanedioic acid.
What is the SMILES notation for 2-hydroxy-3-(2-phenylethenyl)butanedioic acid?
The canonical SMILES for 2-hydroxy-3-(2-phenylethenyl)butanedioic acid is O=C(O)C(O)C(C=Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-hydroxy-3-(2-phenylethenyl)butanedioic acid?
The InChIKey is ORYZOPMQCAQMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c13-10(12(16)17)9(11(14)15)7-6-8-4-2-1-3-5-8/h1-7,9-10,13H,(H,14,15)(H,16,17).
What are the key properties of 2-hydroxy-3-(2-phenylethenyl)butanedioic acid?
2-hydroxy-3-(2-phenylethenyl)butanedioic acid has a molecular weight of 236.22 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(2-phenylethenyl)butanedioic acid is sourced from PubChem (CID 67880957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).