methyl 2-(2,2,2-trideuterioacetyl)oxybenzoate

C10H10O4 — CID 165349199

IUPACmethyl 2-(2,2,2-trideuterioacetyl)oxybenzoate
SMILES[2H]C([2H])([2H])C(=O)Oc1ccccc1C(=O)OC
InChIInChI=1S/C10H10O4/c1-7(11)14-9-6-4-3-5-8(9)10(12)13-2/h3-6H,1-2H3/i1D3
InChIKeyONWPLBKWMAUFGZ-FIBGUPNXSA-N
MW197.20 g/mol
LogP1.40
Rot. Bonds3

About methyl 2-(2,2,2-trideuterioacetyl)oxybenzoate

methyl 2-(2,2,2-trideuterioacetyl)oxybenzoate (PubChem CID 165349199) has the molecular formula C10H10O4 and a molecular weight of 197.20 g/mol. Its IUPAC name is methyl 2-(2,2,2-trideuterioacetyl)oxybenzoate.

Molecular Properties

Compound Namemethyl 2-(2,2,2-trideuterioacetyl)oxybenzoate
PubChem CID165349199
Molecular FormulaC10H10O4
Molecular Weight197.20 g/mol
Exact Mass197.08
IUPAC Namemethyl 2-(2,2,2-trideuterioacetyl)oxybenzoate
SMILES[2H]C([2H])([2H])C(=O)Oc1ccccc1C(=O)OC
InChIInChI=1S/C10H10O4/c1-7(11)14-9-6-4-3-5-8(9)10(12)13-2/h3-6H,1-2H3/i1D3
InChIKeyONWPLBKWMAUFGZ-FIBGUPNXSA-N
XLogP1.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.20
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-hydroxyphenoxy)carbonyloxybenzoate
CID 69027946
ethane;methyl 2-methoxybenzoate
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di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-butanoyloxybenzoate
CID 836876
ethane;methyl 2-(dimethylcarbamothioyloxy)benzoate
CID 142024449
methyl 2-(2-chloropropanoyloxy)benzoate
CID 151617516
dimethyl (Z)-2-(2-methoxycarbonylphenoxy)but-2-enedioate
CID 15941611
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
(2-methoxycarbonylphenyl) pyridine-4-carboxylate
CID 786465
methyl 2-(4-aminobenzoyl)oxybenzoate
CID 3031786
bis(2-methoxycarbonylphenyl) naphthalene-2,7-dicarboxylate
CID 139985700
bis(2-methoxycarbonylphenyl) naphthalene-2,6-dicarboxylate
CID 139985709

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2,2-trideuterioacetyl)oxybenzoate?
The IUPAC name of methyl 2-(2,2,2-trideuterioacetyl)oxybenzoate (CID 165349199) is methyl 2-(2,2,2-trideuterioacetyl)oxybenzoate.
What is the SMILES notation for methyl 2-(2,2,2-trideuterioacetyl)oxybenzoate?
The canonical SMILES for methyl 2-(2,2,2-trideuterioacetyl)oxybenzoate is [2H]C([2H])([2H])C(=O)Oc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-(2,2,2-trideuterioacetyl)oxybenzoate?
The InChIKey is ONWPLBKWMAUFGZ-FIBGUPNXSA-N. The full InChI is InChI=1S/C10H10O4/c1-7(11)14-9-6-4-3-5-8(9)10(12)13-2/h3-6H,1-2H3/i1D3.
What are the key properties of methyl 2-(2,2,2-trideuterioacetyl)oxybenzoate?
methyl 2-(2,2,2-trideuterioacetyl)oxybenzoate has a molecular weight of 197.20 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2,2-trideuterioacetyl)oxybenzoate is sourced from PubChem (CID 165349199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).