2-benzyl-2-hydroxybut-3-enoic acid

C11H12O3 — CID 101385573

IUPAC2-benzyl-2-hydroxybut-3-enoic acid
SMILESC=CC(O)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H12O3/c1-2-11(14,10(12)13)8-9-6-4-3-5-7-9/h2-7,14H,1,8H2,(H,12,13)
InChIKeyFQJOTNUJMGGYID-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.23
Rot. Bonds4

About 2-benzyl-2-hydroxybut-3-enoic acid

2-benzyl-2-hydroxybut-3-enoic acid (PubChem CID 101385573) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 2-benzyl-2-hydroxybut-3-enoic acid.

Molecular Properties

Compound Name2-benzyl-2-hydroxybut-3-enoic acid
PubChem CID101385573
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name2-benzyl-2-hydroxybut-3-enoic acid
SMILESC=CC(O)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H12O3/c1-2-11(14,10(12)13)8-9-6-4-3-5-7-9/h2-7,14H,1,8H2,(H,12,13)
InChIKeyFQJOTNUJMGGYID-UHFFFAOYSA-N
XLogP1.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-benzyl-2-methylbut-3-enoic acid
CID 93234010
2-amino-2-benzylbut-3-enoic acid
CID 10976314
2,2-difluoro-3-phenylpropanoic acid
CID 69365338
2-methyl-3-phenyl-2-(prop-2-enylamino)propanoic acid
CID 114988665
4-hydroxy-4-(2-phenylethyl)hex-5-en-3-one
CID 145233908
2-hydroxy-4-phenyl-2-(2-phenylethyl)but-3-enoic acid
CID 174606516
3-benzyl-3-ethenylhex-5-en-2-one
CID 101401737
2-methyl-1-phenylhex-5-en-2-ol
CID 104656177
2-benzyl-2-hydroxybutanoic acid
CID 22013212
(2R)-2-(diaminoamino)-2-hydroxy-3-phenylpropanoic acid
CID 66992934
(2R)-2-hydroxy-2-methyl-3-phenylpropanamide
CID 11389739
prop-2-enyl 2-hydroxy-2,3-diphenylpropanoate
CID 54410738

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-hydroxybut-3-enoic acid?
The IUPAC name of 2-benzyl-2-hydroxybut-3-enoic acid (CID 101385573) is 2-benzyl-2-hydroxybut-3-enoic acid.
What is the SMILES notation for 2-benzyl-2-hydroxybut-3-enoic acid?
The canonical SMILES for 2-benzyl-2-hydroxybut-3-enoic acid is C=CC(O)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-2-hydroxybut-3-enoic acid?
The InChIKey is FQJOTNUJMGGYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-2-11(14,10(12)13)8-9-6-4-3-5-7-9/h2-7,14H,1,8H2,(H,12,13).
What are the key properties of 2-benzyl-2-hydroxybut-3-enoic acid?
2-benzyl-2-hydroxybut-3-enoic acid has a molecular weight of 192.21 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-hydroxybut-3-enoic acid is sourced from PubChem (CID 101385573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).