methyl 2-[4-(tritiomethyl)phenyl]acetate

C10H12O2 — CID 140891676

IUPACmethyl 2-[4-(tritiomethyl)phenyl]acetate
SMILES[3H]Cc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C10H12O2/c1-8-3-5-9(6-4-8)7-10(11)12-2/h3-6H,7H2,1-2H3/i1T
InChIKeyLSAGWGNECLEVPE-CNRUNOGKSA-N
MW166.21 g/mol
LogP1.71
Rot. Bonds3

About methyl 2-[4-(tritiomethyl)phenyl]acetate

methyl 2-[4-(tritiomethyl)phenyl]acetate (PubChem CID 140891676) has the molecular formula C10H12O2 and a molecular weight of 166.21 g/mol. Its IUPAC name is methyl 2-[4-(tritiomethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(tritiomethyl)phenyl]acetate
PubChem CID140891676
Molecular FormulaC10H12O2
Molecular Weight166.21 g/mol
Exact Mass166.09
IUPAC Namemethyl 2-[4-(tritiomethyl)phenyl]acetate
SMILES[3H]Cc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C10H12O2/c1-8-3-5-9(6-4-8)7-10(11)12-2/h3-6H,7H2,1-2H3/i1T
InChIKeyLSAGWGNECLEVPE-CNRUNOGKSA-N
XLogP1.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.21
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(bromomethyl)-4-methylbenzene;methyl 2-(4-methylphenyl)acetate
CID 158061256
methyl 2-(4-aminophenyl)acetate;hydrochloride
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methyl 2-[4-(methylaminomethyl)phenyl]acetate
CID 23594251
sodium 4-(2-methoxy-2-oxoethyl)phenolate
CID 70152543
methyl 2-[4-(diethylaminomethyl)phenyl]acetate
CID 125041894
CID 172801156
CID 172801156
methyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 10987436
methyl 2-[4-(4-ethylphenyl)phenyl]acetate
CID 20610301
methyl 2-(4-methylsulfanylphenyl)acetate
CID 12067662
methyl 2-[4-(4-hydroxyphenyl)phenyl]acetate
CID 86088038
methyl 2-[4-(acetyloxymethyl)phenyl]acetate
CID 14793789
methyl 2-(4-butylphenyl)acetate
CID 10442975

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(tritiomethyl)phenyl]acetate?
The IUPAC name of methyl 2-[4-(tritiomethyl)phenyl]acetate (CID 140891676) is methyl 2-[4-(tritiomethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(tritiomethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(tritiomethyl)phenyl]acetate is [3H]Cc1ccc(CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-(tritiomethyl)phenyl]acetate?
The InChIKey is LSAGWGNECLEVPE-CNRUNOGKSA-N. The full InChI is InChI=1S/C10H12O2/c1-8-3-5-9(6-4-8)7-10(11)12-2/h3-6H,7H2,1-2H3/i1T.
What are the key properties of methyl 2-[4-(tritiomethyl)phenyl]acetate?
methyl 2-[4-(tritiomethyl)phenyl]acetate has a molecular weight of 166.21 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(tritiomethyl)phenyl]acetate is sourced from PubChem (CID 140891676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).