2-[(4-hydroxyphenyl)methyl]oxirane-2-carboxylic acid

C10H10O4 — CID 86123845

IUPAC2-[(4-hydroxyphenyl)methyl]oxirane-2-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(O)cc2)CO1
InChIInChI=1S/C10H10O4/c11-8-3-1-7(2-4-8)5-10(6-14-10)9(12)13/h1-4,11H,5-6H2,(H,12,13)
InChIKeyCJVAVOMIDHOKLZ-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.79
Rot. Bonds3

About 2-[(4-hydroxyphenyl)methyl]oxirane-2-carboxylic acid

2-[(4-hydroxyphenyl)methyl]oxirane-2-carboxylic acid (PubChem CID 86123845) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 2-[(4-hydroxyphenyl)methyl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(4-hydroxyphenyl)methyl]oxirane-2-carboxylic acid
PubChem CID86123845
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name2-[(4-hydroxyphenyl)methyl]oxirane-2-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(O)cc2)CO1
InChIInChI=1S/C10H10O4/c11-8-3-1-7(2-4-8)5-10(6-14-10)9(12)13/h1-4,11H,5-6H2,(H,12,13)
InChIKeyCJVAVOMIDHOKLZ-UHFFFAOYSA-N
XLogP0.79
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3,3-difluoro-4-[(4-hydroxyphenyl)methyl]oxane-4-carboxylic acid
CID 84809802
2-benzyloxane-2-carboxylic acid
CID 12030266
bis(benzene-1,4-diol);carbonic acid
CID 68999082
(2R)-2-(dideuterioamino)-3-(4-hydroxyphenyl)propanoic acid
CID 138986902
1-(4-hydroxyphenyl)propan-2-one
CID 7019274
4-(4-hydroxyphenyl)-3-oxobutanoic acid
CID 91396936
benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate
CID 130249482
3-amino-4-[(4-hydroxyphenyl)methyl]-1,1-dioxothiane-4-carboxylic acid
CID 84816151
1-[(4-hydroxyphenyl)methyl]cyclopentane-1-carbaldehyde
CID 130700503
1,3-bis(4-hydroxyphenyl)propan-2-one
CID 159297209
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxyphenyl)methyl]oxirane-2-carboxylic acid?
The IUPAC name of 2-[(4-hydroxyphenyl)methyl]oxirane-2-carboxylic acid (CID 86123845) is 2-[(4-hydroxyphenyl)methyl]oxirane-2-carboxylic acid.
What is the SMILES notation for 2-[(4-hydroxyphenyl)methyl]oxirane-2-carboxylic acid?
The canonical SMILES for 2-[(4-hydroxyphenyl)methyl]oxirane-2-carboxylic acid is O=C(O)C1(Cc2ccc(O)cc2)CO1.
What is the InChIKey of 2-[(4-hydroxyphenyl)methyl]oxirane-2-carboxylic acid?
The InChIKey is CJVAVOMIDHOKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c11-8-3-1-7(2-4-8)5-10(6-14-10)9(12)13/h1-4,11H,5-6H2,(H,12,13).
What are the key properties of 2-[(4-hydroxyphenyl)methyl]oxirane-2-carboxylic acid?
2-[(4-hydroxyphenyl)methyl]oxirane-2-carboxylic acid has a molecular weight of 194.19 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxyphenyl)methyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 86123845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).