(2R,3S)-3-(4-butanoyloxyphenyl)oxirane-2-carboxylic acid

C13H14O5 — CID 57167315

IUPAC(2R,3S)-3-(4-butanoyloxyphenyl)oxirane-2-carboxylic acid
SMILESCCCC(=O)Oc1ccc([C@@H]2O[C@H]2C(=O)O)cc1
InChIInChI=1S/C13H14O5/c1-2-3-10(14)17-9-6-4-8(5-7-9)11-12(18-11)13(15)16/h4-7,11-12H,2-3H2,1H3,(H,15,16)/t11-,12+/m0/s1
InChIKeyIWTHTSJXDULSGB-NWDGAFQWSA-N
MW250.25 g/mol
LogP1.92
Rot. Bonds5

About (2R,3S)-3-(4-butanoyloxyphenyl)oxirane-2-carboxylic acid

(2R,3S)-3-(4-butanoyloxyphenyl)oxirane-2-carboxylic acid (PubChem CID 57167315) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is (2R,3S)-3-(4-butanoyloxyphenyl)oxirane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-(4-butanoyloxyphenyl)oxirane-2-carboxylic acid
PubChem CID57167315
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name(2R,3S)-3-(4-butanoyloxyphenyl)oxirane-2-carboxylic acid
SMILESCCCC(=O)Oc1ccc([C@@H]2O[C@H]2C(=O)O)cc1
InChIInChI=1S/C13H14O5/c1-2-3-10(14)17-9-6-4-8(5-7-9)11-12(18-11)13(15)16/h4-7,11-12H,2-3H2,1H3,(H,15,16)/t11-,12+/m0/s1
InChIKeyIWTHTSJXDULSGB-NWDGAFQWSA-N
XLogP1.92
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl butanoate
CID 20354
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
carbonochloridic acid;phenyl butanoate
CID 174739979
phenyl butanoate;phenyl propanoate
CID 139490117
3-(4-methylphenyl)oxirane-2-carboxylic acid
CID 15225103
[4-(4-methylcyclohexyl)phenyl] butanoate
CID 163951339
(2S,3S)-3-phenyloxirane-2-carboxylic acid
CID 906621
azane;N,N-dimethylmethanamine;formic acid;phenyl butanoate
CID 174766179
[4-(4-ethylcyclohexyl)phenyl] butanoate
CID 172759625
CID 131880928
CID 131880928
3-(4-butanoyloxyphenyl)pent-2-enoic acid
CID 70347835

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(4-butanoyloxyphenyl)oxirane-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-(4-butanoyloxyphenyl)oxirane-2-carboxylic acid (CID 57167315) is (2R,3S)-3-(4-butanoyloxyphenyl)oxirane-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-(4-butanoyloxyphenyl)oxirane-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-(4-butanoyloxyphenyl)oxirane-2-carboxylic acid is CCCC(=O)Oc1ccc([C@@H]2O[C@H]2C(=O)O)cc1.
What is the InChIKey of (2R,3S)-3-(4-butanoyloxyphenyl)oxirane-2-carboxylic acid?
The InChIKey is IWTHTSJXDULSGB-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H14O5/c1-2-3-10(14)17-9-6-4-8(5-7-9)11-12(18-11)13(15)16/h4-7,11-12H,2-3H2,1H3,(H,15,16)/t11-,12+/m0/s1.
What are the key properties of (2R,3S)-3-(4-butanoyloxyphenyl)oxirane-2-carboxylic acid?
(2R,3S)-3-(4-butanoyloxyphenyl)oxirane-2-carboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(4-butanoyloxyphenyl)oxirane-2-carboxylic acid is sourced from PubChem (CID 57167315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).