(2-formyl-1-oxo-3-phenylbutan-2-yl) 2-hydroxybutanoate

C15H18O5 — CID 141135507

IUPAC(2-formyl-1-oxo-3-phenylbutan-2-yl) 2-hydroxybutanoate
SMILESCCC(O)C(=O)OC(C=O)(C=O)C(C)c1ccccc1
InChIInChI=1S/C15H18O5/c1-3-13(18)14(19)20-15(9-16,10-17)11(2)12-7-5-4-6-8-12/h4-11,13,18H,3H2,1-2H3
InChIKeyUVRDSVJTLDVMGF-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.24
Rot. Bonds7

About (2-formyl-1-oxo-3-phenylbutan-2-yl) 2-hydroxybutanoate

(2-formyl-1-oxo-3-phenylbutan-2-yl) 2-hydroxybutanoate (PubChem CID 141135507) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (2-formyl-1-oxo-3-phenylbutan-2-yl) 2-hydroxybutanoate.

Molecular Properties

Compound Name(2-formyl-1-oxo-3-phenylbutan-2-yl) 2-hydroxybutanoate
PubChem CID141135507
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(2-formyl-1-oxo-3-phenylbutan-2-yl) 2-hydroxybutanoate
SMILESCCC(O)C(=O)OC(C=O)(C=O)C(C)c1ccccc1
InChIInChI=1S/C15H18O5/c1-3-13(18)14(19)20-15(9-16,10-17)11(2)12-7-5-4-6-8-12/h4-11,13,18H,3H2,1-2H3
InChIKeyUVRDSVJTLDVMGF-UHFFFAOYSA-N
XLogP1.24
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2-formyl-1-oxo-3-phenylnonan-2-yl) 2-hydroxypropanoate
CID 141224780
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
(2-methyl-3-phenylbutan-2-yl) 2-butan-2-ylbenzoate
CID 118040109
ethyl (2S)-2-phenylpropanoate
CID 7204861
tert-butyl carbamate;1-phenylpropan-1-ol
CID 21221796
1-phenylethyl 3-amino-2-hydroxypropanoate
CID 66164983
[(1R)-1-phenylethyl] 2-aminobutanoate
CID 175076698
benzoic acid;formic acid;octyl 2-hydroxybutanoate
CID 141252035
2,2-bis(1-phenylethyl)propanediamide
CID 118221756
propyl (2R)-2-phenylpropanoate
CID 14926551
2-ethyl-2-hydroxy-3-phenylbutanoic acid
CID 79303573
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279

Frequently Asked Questions

What is the IUPAC name of (2-formyl-1-oxo-3-phenylbutan-2-yl) 2-hydroxybutanoate?
The IUPAC name of (2-formyl-1-oxo-3-phenylbutan-2-yl) 2-hydroxybutanoate (CID 141135507) is (2-formyl-1-oxo-3-phenylbutan-2-yl) 2-hydroxybutanoate.
What is the SMILES notation for (2-formyl-1-oxo-3-phenylbutan-2-yl) 2-hydroxybutanoate?
The canonical SMILES for (2-formyl-1-oxo-3-phenylbutan-2-yl) 2-hydroxybutanoate is CCC(O)C(=O)OC(C=O)(C=O)C(C)c1ccccc1.
What is the InChIKey of (2-formyl-1-oxo-3-phenylbutan-2-yl) 2-hydroxybutanoate?
The InChIKey is UVRDSVJTLDVMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-3-13(18)14(19)20-15(9-16,10-17)11(2)12-7-5-4-6-8-12/h4-11,13,18H,3H2,1-2H3.
What are the key properties of (2-formyl-1-oxo-3-phenylbutan-2-yl) 2-hydroxybutanoate?
(2-formyl-1-oxo-3-phenylbutan-2-yl) 2-hydroxybutanoate has a molecular weight of 278.30 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-1-oxo-3-phenylbutan-2-yl) 2-hydroxybutanoate is sourced from PubChem (CID 141135507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).