(2-deuterio-4-methylphenyl) 2,2-dimethylpropanoate

C12H16O2 — CID 135041474

IUPAC(2-deuterio-4-methylphenyl) 2,2-dimethylpropanoate
SMILES[2H]c1cc(C)ccc1OC(=O)C(C)(C)C
InChIInChI=1S/C12H16O2/c1-9-5-7-10(8-6-9)14-11(13)12(2,3)4/h5-8H,1-4H3/i7D
InChIKeyFQUYWADLJYCJJO-WHRKIXHSSA-N
MW193.26 g/mol
LogP2.95
Rot. Bonds1

About (2-deuterio-4-methylphenyl) 2,2-dimethylpropanoate

(2-deuterio-4-methylphenyl) 2,2-dimethylpropanoate (PubChem CID 135041474) has the molecular formula C12H16O2 and a molecular weight of 193.26 g/mol. Its IUPAC name is (2-deuterio-4-methylphenyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2-deuterio-4-methylphenyl) 2,2-dimethylpropanoate
PubChem CID135041474
Molecular FormulaC12H16O2
Molecular Weight193.26 g/mol
Exact Mass193.12
IUPAC Name(2-deuterio-4-methylphenyl) 2,2-dimethylpropanoate
SMILES[2H]c1cc(C)ccc1OC(=O)C(C)(C)C
InChIInChI=1S/C12H16O2/c1-9-5-7-10(8-6-9)14-11(13)12(2,3)4/h5-8H,1-4H3/i7D
InChIKeyFQUYWADLJYCJJO-WHRKIXHSSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.26
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
[4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate
CID 22447512
(4-methylphenyl) 2,2,3-trimethylbutanoate
CID 143509662
(4-amino-3-methylphenyl) 2,2-dimethylpropanoate
CID 19810868
Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)
CID 57369946
hydroxy (4-methylphenyl) carbonate
CID 142152558
bis(4-methylphenyl) butanedioate
CID 14740597
[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate
CID 142863748
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
(4-methylphenyl) hydrogen carbonate
CID 19016637
bis(4-methylphenyl) carbonate;ethane
CID 145416039
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate
CID 126558090

Frequently Asked Questions

What is the IUPAC name of (2-deuterio-4-methylphenyl) 2,2-dimethylpropanoate?
The IUPAC name of (2-deuterio-4-methylphenyl) 2,2-dimethylpropanoate (CID 135041474) is (2-deuterio-4-methylphenyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (2-deuterio-4-methylphenyl) 2,2-dimethylpropanoate?
The canonical SMILES for (2-deuterio-4-methylphenyl) 2,2-dimethylpropanoate is [2H]c1cc(C)ccc1OC(=O)C(C)(C)C.
What is the InChIKey of (2-deuterio-4-methylphenyl) 2,2-dimethylpropanoate?
The InChIKey is FQUYWADLJYCJJO-WHRKIXHSSA-N. The full InChI is InChI=1S/C12H16O2/c1-9-5-7-10(8-6-9)14-11(13)12(2,3)4/h5-8H,1-4H3/i7D.
What are the key properties of (2-deuterio-4-methylphenyl) 2,2-dimethylpropanoate?
(2-deuterio-4-methylphenyl) 2,2-dimethylpropanoate has a molecular weight of 193.26 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-deuterio-4-methylphenyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 135041474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).