ethyl (1-hydroxy-3-phenylpropyl) carbonate

C12H16O4 — CID 70451495

IUPACethyl (1-hydroxy-3-phenylpropyl) carbonate
SMILESCCOC(=O)OC(O)CCc1ccccc1
InChIInChI=1S/C12H16O4/c1-2-15-12(14)16-11(13)9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3
InChIKeyZFZIIZREDALTLZ-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.11
Rot. Bonds5

About ethyl (1-hydroxy-3-phenylpropyl) carbonate

ethyl (1-hydroxy-3-phenylpropyl) carbonate (PubChem CID 70451495) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl (1-hydroxy-3-phenylpropyl) carbonate.

Molecular Properties

Compound Nameethyl (1-hydroxy-3-phenylpropyl) carbonate
PubChem CID70451495
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameethyl (1-hydroxy-3-phenylpropyl) carbonate
SMILESCCOC(=O)OC(O)CCc1ccccc1
InChIInChI=1S/C12H16O4/c1-2-15-12(14)16-11(13)9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3
InChIKeyZFZIIZREDALTLZ-UHFFFAOYSA-N
XLogP2.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
ethyl 3-bromo-5-phenylpentanoate
CID 18918606
ethyl 2-acetyloxy-4-phenylbutanoate;ethyl 2-hydroxy-4-phenylbutanoate
CID 161281171
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate
CID 139793390
ethyl 2-(3-phenylpropanoyloxy)propanoate
CID 13096485
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
ethyl [(1R,2R)-2-hydroxy-1,2-diphenylethyl] carbonate
CID 23243327
ethyl 6-phenylhexyl carbonate
CID 67250774
ethyl 2-ethenylidene-3-hydroxy-5-phenylpentanoate
CID 142707061
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707

Frequently Asked Questions

What is the IUPAC name of ethyl (1-hydroxy-3-phenylpropyl) carbonate?
The IUPAC name of ethyl (1-hydroxy-3-phenylpropyl) carbonate (CID 70451495) is ethyl (1-hydroxy-3-phenylpropyl) carbonate.
What is the SMILES notation for ethyl (1-hydroxy-3-phenylpropyl) carbonate?
The canonical SMILES for ethyl (1-hydroxy-3-phenylpropyl) carbonate is CCOC(=O)OC(O)CCc1ccccc1.
What is the InChIKey of ethyl (1-hydroxy-3-phenylpropyl) carbonate?
The InChIKey is ZFZIIZREDALTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-2-15-12(14)16-11(13)9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3.
What are the key properties of ethyl (1-hydroxy-3-phenylpropyl) carbonate?
ethyl (1-hydroxy-3-phenylpropyl) carbonate has a molecular weight of 224.26 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1-hydroxy-3-phenylpropyl) carbonate is sourced from PubChem (CID 70451495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).