(3-deuterio-2-hydroxy-3-phenylpropyl) acetate

C11H14O3 — CID 46930895

IUPAC(3-deuterio-2-hydroxy-3-phenylpropyl) acetate
SMILES[2H]C(c1ccccc1)C(O)COC(C)=O
InChIInChI=1S/C11H14O3/c1-9(12)14-8-11(13)7-10-5-3-2-4-6-10/h2-6,11,13H,7-8H2,1H3/i7D
InChIKeyTYCUSOGUOKFLIZ-WHRKIXHSSA-N
MW195.24 g/mol
LogP1.15
Rot. Bonds4

About (3-deuterio-2-hydroxy-3-phenylpropyl) acetate

(3-deuterio-2-hydroxy-3-phenylpropyl) acetate (PubChem CID 46930895) has the molecular formula C11H14O3 and a molecular weight of 195.24 g/mol. Its IUPAC name is (3-deuterio-2-hydroxy-3-phenylpropyl) acetate.

Molecular Properties

Compound Name(3-deuterio-2-hydroxy-3-phenylpropyl) acetate
PubChem CID46930895
Molecular FormulaC11H14O3
Molecular Weight195.24 g/mol
Exact Mass195.10
IUPAC Name(3-deuterio-2-hydroxy-3-phenylpropyl) acetate
SMILES[2H]C(c1ccccc1)C(O)COC(C)=O
InChIInChI=1S/C11H14O3/c1-9(12)14-8-11(13)7-10-5-3-2-4-6-10/h2-6,11,13H,7-8H2,1H3/i7D
InChIKeyTYCUSOGUOKFLIZ-WHRKIXHSSA-N
XLogP1.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,3R)-2,3-dihydroxy-4-phenylbutyl] acetate
CID 10585224
[dideuterio(phenyl)methyl] acetate
CID 10796927
[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate
CID 53395265
[2-hydroxy-4-oxo-4-(phenylmethoxyamino)butyl] acetate
CID 14082372
[(2R)-2-amino-3-phenylpropyl] acetate;[(2S)-2-amino-3-phenylpropyl] carbamate
CID 160831000
benzyl acetate
CID 8785
[(2S)-2-phenylpropyl] acetate
CID 10261650
[(2R,4S)-5-acetyloxy-2,4-dimethyl-3-phenylmethoxypentyl] acetate
CID 10853279
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
benzyl acetate;carbamic acid
CID 159542161
benzyl acetate;molecular nitrogen
CID 174861862
2-phenylethyl acetate
CID 7654

Frequently Asked Questions

What is the IUPAC name of (3-deuterio-2-hydroxy-3-phenylpropyl) acetate?
The IUPAC name of (3-deuterio-2-hydroxy-3-phenylpropyl) acetate (CID 46930895) is (3-deuterio-2-hydroxy-3-phenylpropyl) acetate.
What is the SMILES notation for (3-deuterio-2-hydroxy-3-phenylpropyl) acetate?
The canonical SMILES for (3-deuterio-2-hydroxy-3-phenylpropyl) acetate is [2H]C(c1ccccc1)C(O)COC(C)=O.
What is the InChIKey of (3-deuterio-2-hydroxy-3-phenylpropyl) acetate?
The InChIKey is TYCUSOGUOKFLIZ-WHRKIXHSSA-N. The full InChI is InChI=1S/C11H14O3/c1-9(12)14-8-11(13)7-10-5-3-2-4-6-10/h2-6,11,13H,7-8H2,1H3/i7D.
What are the key properties of (3-deuterio-2-hydroxy-3-phenylpropyl) acetate?
(3-deuterio-2-hydroxy-3-phenylpropyl) acetate has a molecular weight of 195.24 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-deuterio-2-hydroxy-3-phenylpropyl) acetate is sourced from PubChem (CID 46930895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).