[(2R)-2-(2-formylphenyl)propyl] (E)-but-2-enoate

C14H16O3 — CID 135086032

IUPAC[(2R)-2-(2-formylphenyl)propyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OC[C@H](C)c1ccccc1C=O
InChIInChI=1S/C14H16O3/c1-3-6-14(16)17-10-11(2)13-8-5-4-7-12(13)9-15/h3-9,11H,10H2,1-2H3/b6-3+/t11-/m0/s1
InChIKeyIFUOCFUSQCMKMD-GQOHGMTASA-N
MW232.28 g/mol
LogP2.72
Rot. Bonds5

About [(2R)-2-(2-formylphenyl)propyl] (E)-but-2-enoate

[(2R)-2-(2-formylphenyl)propyl] (E)-but-2-enoate (PubChem CID 135086032) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is [(2R)-2-(2-formylphenyl)propyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(2R)-2-(2-formylphenyl)propyl] (E)-but-2-enoate
PubChem CID135086032
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name[(2R)-2-(2-formylphenyl)propyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OC[C@H](C)c1ccccc1C=O
InChIInChI=1S/C14H16O3/c1-3-6-14(16)17-10-11(2)13-8-5-4-7-12(13)9-15/h3-9,11H,10H2,1-2H3/b6-3+/t11-/m0/s1
InChIKeyIFUOCFUSQCMKMD-GQOHGMTASA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278
benzyl (E)-but-2-enoate
CID 5356259
(3-but-2-enoyloxy-2-hydroxypropyl) 2-hydroxybenzoate
CID 57170271
2-(2,4-dimethylpentan-3-yl)benzaldehyde
CID 21290471
2-(1-hydroxypropyl)benzaldehyde
CID 22057055
2-(2-formylphenyl)-2-hydroxyacetamide
CID 54502369
2-phenylethyl (E)-but-2-enoate
CID 5354304
2-(1,2-dimethoxyethyl)benzaldehyde
CID 117275927
[3-(2-benzylphenoxy)-2-hydroxypropyl] but-2-enoate
CID 91152074
[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-but-2-enoate
CID 101312274
[1-(2-formylphenyl)-2-nitropropyl] acetate
CID 11572371
[3-[2-[2-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] but-2-enoate
CID 57254030

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2-formylphenyl)propyl] (E)-but-2-enoate?
The IUPAC name of [(2R)-2-(2-formylphenyl)propyl] (E)-but-2-enoate (CID 135086032) is [(2R)-2-(2-formylphenyl)propyl] (E)-but-2-enoate.
What is the SMILES notation for [(2R)-2-(2-formylphenyl)propyl] (E)-but-2-enoate?
The canonical SMILES for [(2R)-2-(2-formylphenyl)propyl] (E)-but-2-enoate is C/C=C/C(=O)OC[C@H](C)c1ccccc1C=O.
What is the InChIKey of [(2R)-2-(2-formylphenyl)propyl] (E)-but-2-enoate?
The InChIKey is IFUOCFUSQCMKMD-GQOHGMTASA-N. The full InChI is InChI=1S/C14H16O3/c1-3-6-14(16)17-10-11(2)13-8-5-4-7-12(13)9-15/h3-9,11H,10H2,1-2H3/b6-3+/t11-/m0/s1.
What are the key properties of [(2R)-2-(2-formylphenyl)propyl] (E)-but-2-enoate?
[(2R)-2-(2-formylphenyl)propyl] (E)-but-2-enoate has a molecular weight of 232.28 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2-formylphenyl)propyl] (E)-but-2-enoate is sourced from PubChem (CID 135086032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).