ethyl 2-benzyl-3-hydroxy-3-propanoyloxypropanoate

C15H20O5 — CID 600827

IUPACethyl 2-benzyl-3-hydroxy-3-propanoyloxypropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(O)OC(=O)CC
InChIInChI=1S/C15H20O5/c1-3-13(16)20-15(18)12(14(17)19-4-2)10-11-8-6-5-7-9-11/h5-9,12,15,18H,3-4,10H2,1-2H3
InChIKeyBJHRSXDETBBXPV-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.68
Rot. Bonds7

About ethyl 2-benzyl-3-hydroxy-3-propanoyloxypropanoate

ethyl 2-benzyl-3-hydroxy-3-propanoyloxypropanoate (PubChem CID 600827) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is ethyl 2-benzyl-3-hydroxy-3-propanoyloxypropanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-hydroxy-3-propanoyloxypropanoate
PubChem CID600827
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Nameethyl 2-benzyl-3-hydroxy-3-propanoyloxypropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(O)OC(=O)CC
InChIInChI=1S/C15H20O5/c1-3-13(16)20-15(18)12(14(17)19-4-2)10-11-8-6-5-7-9-11/h5-9,12,15,18H,3-4,10H2,1-2H3
InChIKeyBJHRSXDETBBXPV-UHFFFAOYSA-N
XLogP1.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693
3-benzyl-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 69330508
2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid
CID 22022904
ethyl 2-benzyl-3-hydroxyhexanoate
CID 134853996
ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate
CID 11459321
diethyl (2S)-2-benzylbutanedioate
CID 24748926
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
ethyl 3-phenyl-2-(2-phenylacetyl)oxypropanoate
CID 134972816
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3-hydroxy-3-propanoyloxypropanoate?
The IUPAC name of ethyl 2-benzyl-3-hydroxy-3-propanoyloxypropanoate (CID 600827) is ethyl 2-benzyl-3-hydroxy-3-propanoyloxypropanoate.
What is the SMILES notation for ethyl 2-benzyl-3-hydroxy-3-propanoyloxypropanoate?
The canonical SMILES for ethyl 2-benzyl-3-hydroxy-3-propanoyloxypropanoate is CCOC(=O)C(Cc1ccccc1)C(O)OC(=O)CC.
What is the InChIKey of ethyl 2-benzyl-3-hydroxy-3-propanoyloxypropanoate?
The InChIKey is BJHRSXDETBBXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-3-13(16)20-15(18)12(14(17)19-4-2)10-11-8-6-5-7-9-11/h5-9,12,15,18H,3-4,10H2,1-2H3.
What are the key properties of ethyl 2-benzyl-3-hydroxy-3-propanoyloxypropanoate?
ethyl 2-benzyl-3-hydroxy-3-propanoyloxypropanoate has a molecular weight of 280.32 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-hydroxy-3-propanoyloxypropanoate is sourced from PubChem (CID 600827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).