2-benzyl-4-(oxiran-2-yl)but-2-enoic acid

C13H14O3 — CID 173462978

IUPAC2-benzyl-4-(oxiran-2-yl)but-2-enoic acid
SMILESO=C(O)C(=CCC1CO1)Cc1ccccc1
InChIInChI=1S/C13H14O3/c14-13(15)11(6-7-12-9-16-12)8-10-4-2-1-3-5-10/h1-6,12H,7-9H2,(H,14,15)
InChIKeyBDUZULJKPVQABG-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.03
Rot. Bonds5

About 2-benzyl-4-(oxiran-2-yl)but-2-enoic acid

2-benzyl-4-(oxiran-2-yl)but-2-enoic acid (PubChem CID 173462978) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-benzyl-4-(oxiran-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-benzyl-4-(oxiran-2-yl)but-2-enoic acid
PubChem CID173462978
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name2-benzyl-4-(oxiran-2-yl)but-2-enoic acid
SMILESO=C(O)C(=CCC1CO1)Cc1ccccc1
InChIInChI=1S/C13H14O3/c14-13(15)11(6-7-12-9-16-12)8-10-4-2-1-3-5-10/h1-6,12H,7-9H2,(H,14,15)
InChIKeyBDUZULJKPVQABG-UHFFFAOYSA-N
XLogP2.03
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(oxiran-2-ylmethyl)-2-phenylacetamide
CID 88735024
9H-fluorene;2-methyl-4-(oxiran-2-yl)but-2-enoic acid
CID 175383230
phenyl 2-methyl-4-(oxiran-2-yl)but-2-enoate
CID 173274711
(E)-3-benzylpent-3-en-2-one
CID 10821122
(E)-5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-benzylpent-2-enoic acid
CID 118596455
N-[(1S,4R,5S,6R)-5,6-dihydroxy-4-[(2-phenylacetyl)amino]cyclohex-2-en-1-yl]-2-phenylacetamide
CID 102505387
2-phenyl-1-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]ethanone
CID 57066081
[(2S)-oxiran-2-yl]methyl 2-(4-benzylphenyl)acetate
CID 56950595
N,N-bis[1-(oxiran-2-ylmethyl)cyclopentyl]-2-phenylacetamide
CID 88735258
N-but-2-enyl-N-(oxiran-2-ylmethyl)-2-phenylacetamide
CID 173429053
2-(3-phenylmethoxyprop-2-enyl)oxirane
CID 91184163
ethanol;2-methyl-4-(oxiran-2-yl)but-2-enoic acid
CID 175380633

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(oxiran-2-yl)but-2-enoic acid?
The IUPAC name of 2-benzyl-4-(oxiran-2-yl)but-2-enoic acid (CID 173462978) is 2-benzyl-4-(oxiran-2-yl)but-2-enoic acid.
What is the SMILES notation for 2-benzyl-4-(oxiran-2-yl)but-2-enoic acid?
The canonical SMILES for 2-benzyl-4-(oxiran-2-yl)but-2-enoic acid is O=C(O)C(=CCC1CO1)Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-(oxiran-2-yl)but-2-enoic acid?
The InChIKey is BDUZULJKPVQABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c14-13(15)11(6-7-12-9-16-12)8-10-4-2-1-3-5-10/h1-6,12H,7-9H2,(H,14,15).
What are the key properties of 2-benzyl-4-(oxiran-2-yl)but-2-enoic acid?
2-benzyl-4-(oxiran-2-yl)but-2-enoic acid has a molecular weight of 218.25 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(oxiran-2-yl)but-2-enoic acid is sourced from PubChem (CID 173462978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).