tert-butyl (2-ethynyl-5-methylphenyl) carbonate

C14H16O3 — CID 59072439

IUPACtert-butyl (2-ethynyl-5-methylphenyl) carbonate
SMILESC#Cc1ccc(C)cc1OC(=O)OC(C)(C)C
InChIInChI=1S/C14H16O3/c1-6-11-8-7-10(2)9-12(11)16-13(15)17-14(3,4)5/h1,7-9H,2-5H3
InChIKeyYWYDGPSLJXRDTP-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.29
Rot. Bonds1

About tert-butyl (2-ethynyl-5-methylphenyl) carbonate

tert-butyl (2-ethynyl-5-methylphenyl) carbonate (PubChem CID 59072439) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is tert-butyl (2-ethynyl-5-methylphenyl) carbonate.

Molecular Properties

Compound Nametert-butyl (2-ethynyl-5-methylphenyl) carbonate
PubChem CID59072439
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Nametert-butyl (2-ethynyl-5-methylphenyl) carbonate
SMILESC#Cc1ccc(C)cc1OC(=O)OC(C)(C)C
InChIInChI=1S/C14H16O3/c1-6-11-8-7-10(2)9-12(11)16-13(15)17-14(3,4)5/h1,7-9H,2-5H3
InChIKeyYWYDGPSLJXRDTP-UHFFFAOYSA-N
XLogP3.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethynyl-2-(methoxymethoxy)-4-methylbenzene
CID 174552050
tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
CID 20610670
tert-butyl (3-hydroxy-2-nitrophenyl) carbonate
CID 170780585
tert-butyl N-[2-(2-cyano-5-methylphenoxy)ethyl]carbamate
CID 166513843
tert-butyl (2,6-diiodo-4-methylphenyl) carbonate
CID 171737175
tert-butyl [2-(5-methylbenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate
CID 20702877
1-[4-methyl-2-(2-methylbut-3-yn-2-yloxy)phenyl]ethanone
CID 118066869
tert-butyl (4-methylphenyl)methyl carbonate
CID 25140703
tert-butyl 4-(4-ethynyl-3-fluorophenyl)benzoate
CID 178183637
(4-bromo-2,6-dimethylphenyl) tert-butyl carbonate
CID 67213327
tert-butyl (2,6-dimethoxyphenyl) carbonate
CID 19982983
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2-ethynyl-5-methylphenyl) carbonate?
The IUPAC name of tert-butyl (2-ethynyl-5-methylphenyl) carbonate (CID 59072439) is tert-butyl (2-ethynyl-5-methylphenyl) carbonate.
What is the SMILES notation for tert-butyl (2-ethynyl-5-methylphenyl) carbonate?
The canonical SMILES for tert-butyl (2-ethynyl-5-methylphenyl) carbonate is C#Cc1ccc(C)cc1OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2-ethynyl-5-methylphenyl) carbonate?
The InChIKey is YWYDGPSLJXRDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-6-11-8-7-10(2)9-12(11)16-13(15)17-14(3,4)5/h1,7-9H,2-5H3.
What are the key properties of tert-butyl (2-ethynyl-5-methylphenyl) carbonate?
tert-butyl (2-ethynyl-5-methylphenyl) carbonate has a molecular weight of 232.28 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2-ethynyl-5-methylphenyl) carbonate is sourced from PubChem (CID 59072439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).