(1-deuterio-2-methylpropan-2-yl) 2,4-dimethylbenzoate

C13H18O2 — CID 141167332

IUPAC(1-deuterio-2-methylpropan-2-yl) 2,4-dimethylbenzoate
SMILES[2H]CC(C)(C)OC(=O)c1ccc(C)cc1C
InChIInChI=1S/C13H18O2/c1-9-6-7-11(10(2)8-9)12(14)15-13(3,4)5/h6-8H,1-5H3/i3D
InChIKeyNZRFCNNQLFHLPM-WFVSFCRTSA-N
MW207.29 g/mol
LogP3.26
Rot. Bonds1

About (1-deuterio-2-methylpropan-2-yl) 2,4-dimethylbenzoate

(1-deuterio-2-methylpropan-2-yl) 2,4-dimethylbenzoate (PubChem CID 141167332) has the molecular formula C13H18O2 and a molecular weight of 207.29 g/mol. Its IUPAC name is (1-deuterio-2-methylpropan-2-yl) 2,4-dimethylbenzoate.

Molecular Properties

Compound Name(1-deuterio-2-methylpropan-2-yl) 2,4-dimethylbenzoate
PubChem CID141167332
Molecular FormulaC13H18O2
Molecular Weight207.29 g/mol
Exact Mass207.14
IUPAC Name(1-deuterio-2-methylpropan-2-yl) 2,4-dimethylbenzoate
SMILES[2H]CC(C)(C)OC(=O)c1ccc(C)cc1C
InChIInChI=1S/C13H18O2/c1-9-6-7-11(10(2)8-9)12(14)15-13(3,4)5/h6-8H,1-5H3/i3D
InChIKeyNZRFCNNQLFHLPM-WFVSFCRTSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
[(Z)-2-methylpent-3-en-2-yl] 2,4-dimethylbenzoate
CID 134312224
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
tert-butyl 4-bromo-2-methylbenzoate;ethane
CID 144552555
tert-butyl 4-ethyl-2-methylbenzoate
CID 123623163
tert-butyl 4-ethynyl-2-methylbenzoate
CID 86730029
(3,5-dimethylphenyl)methyl 2,4-dimethylbenzoate
CID 583794
tert-butyl 5-methyl-2-sulfamoylbenzoate
CID 141088052
bis[(2,4-dimethylbenzoyl)oxymethyl] propanedioate
CID 69065317
tert-butyl 4-[(2-cyanoacetyl)amino]-2-methylbenzoate
CID 91661071
tert-butyl 5-amino-2,4-dimethylbenzoate
CID 102706046

Frequently Asked Questions

What is the IUPAC name of (1-deuterio-2-methylpropan-2-yl) 2,4-dimethylbenzoate?
The IUPAC name of (1-deuterio-2-methylpropan-2-yl) 2,4-dimethylbenzoate (CID 141167332) is (1-deuterio-2-methylpropan-2-yl) 2,4-dimethylbenzoate.
What is the SMILES notation for (1-deuterio-2-methylpropan-2-yl) 2,4-dimethylbenzoate?
The canonical SMILES for (1-deuterio-2-methylpropan-2-yl) 2,4-dimethylbenzoate is [2H]CC(C)(C)OC(=O)c1ccc(C)cc1C.
What is the InChIKey of (1-deuterio-2-methylpropan-2-yl) 2,4-dimethylbenzoate?
The InChIKey is NZRFCNNQLFHLPM-WFVSFCRTSA-N. The full InChI is InChI=1S/C13H18O2/c1-9-6-7-11(10(2)8-9)12(14)15-13(3,4)5/h6-8H,1-5H3/i3D.
What are the key properties of (1-deuterio-2-methylpropan-2-yl) 2,4-dimethylbenzoate?
(1-deuterio-2-methylpropan-2-yl) 2,4-dimethylbenzoate has a molecular weight of 207.29 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-deuterio-2-methylpropan-2-yl) 2,4-dimethylbenzoate is sourced from PubChem (CID 141167332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).