[dideuterio(phenyl)methyl] acetate

C9H10O2 — CID 10796927

IUPAC[dideuterio(phenyl)methyl] acetate
SMILES[2H]C([2H])(OC(C)=O)c1ccccc1
InChIInChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3/i7D2
InChIKeyQUKGYYKBILRGFE-RJSZUWSASA-N
MW152.19 g/mol
LogP1.75
Rot. Bonds2

About [dideuterio(phenyl)methyl] acetate

[dideuterio(phenyl)methyl] acetate (PubChem CID 10796927) has the molecular formula C9H10O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is [dideuterio(phenyl)methyl] acetate.

Molecular Properties

Compound Name[dideuterio(phenyl)methyl] acetate
PubChem CID10796927
Molecular FormulaC9H10O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name[dideuterio(phenyl)methyl] acetate
SMILES[2H]C([2H])(OC(C)=O)c1ccccc1
InChIInChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3/i7D2
InChIKeyQUKGYYKBILRGFE-RJSZUWSASA-N
XLogP1.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl acetate
CID 8785
benzyl acetate;molecular nitrogen
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2-phenylethyl acetate
CID 7654
benzyl acetate;carbamic acid
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(3-deuterio-2-hydroxy-3-phenylpropyl) acetate
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CID 175329925
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benzyl acetate;carbon monoxide;chromium
CID 11196913
acetyloxymethyl 2-phenylacetate
CID 121486345
N,N-dimethylmethanamine;2-phenylethyl acetate
CID 67859846
[dideuterio(phenylsulfanyl)(113C)methyl] acetate
CID 11217659
benzyl acetate;benzyl benzoate
CID 158805672

Frequently Asked Questions

What is the IUPAC name of [dideuterio(phenyl)methyl] acetate?
The IUPAC name of [dideuterio(phenyl)methyl] acetate (CID 10796927) is [dideuterio(phenyl)methyl] acetate.
What is the SMILES notation for [dideuterio(phenyl)methyl] acetate?
The canonical SMILES for [dideuterio(phenyl)methyl] acetate is [2H]C([2H])(OC(C)=O)c1ccccc1.
What is the InChIKey of [dideuterio(phenyl)methyl] acetate?
The InChIKey is QUKGYYKBILRGFE-RJSZUWSASA-N. The full InChI is InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3/i7D2.
What are the key properties of [dideuterio(phenyl)methyl] acetate?
[dideuterio(phenyl)methyl] acetate has a molecular weight of 152.19 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [dideuterio(phenyl)methyl] acetate is sourced from PubChem (CID 10796927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).