tert-butyl 4-ethynyl-2-methylbenzoate

C14H16O2 — CID 86730029

IUPACtert-butyl 4-ethynyl-2-methylbenzoate
SMILESC#Cc1ccc(C(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C14H16O2/c1-6-11-7-8-12(10(2)9-11)13(15)16-14(3,4)5/h1,7-9H,2-5H3
InChIKeyMKYZHCJWAAHTAZ-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.93
Rot. Bonds1

About tert-butyl 4-ethynyl-2-methylbenzoate

tert-butyl 4-ethynyl-2-methylbenzoate (PubChem CID 86730029) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is tert-butyl 4-ethynyl-2-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-ethynyl-2-methylbenzoate
PubChem CID86730029
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Nametert-butyl 4-ethynyl-2-methylbenzoate
SMILESC#Cc1ccc(C(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C14H16O2/c1-6-11-7-8-12(10(2)9-11)13(15)16-14(3,4)5/h1,7-9H,2-5H3
InChIKeyMKYZHCJWAAHTAZ-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-ethynyl-2-methylbenzoate
CID 22125950
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800
1-(4-ethynyl-2-methylphenyl)ethanone
CID 21062242
tert-butyl 5-ethynyl-2-(trifluoromethoxy)benzoate
CID 171393414
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
tert-butyl N-[(4-ethynyl-2-methylphenyl)methyl]carbamate
CID 166459968
tert-butyl 4-bromo-2-methylbenzoate;ethane
CID 144552555
tert-butyl 4-ethyl-2-methylbenzoate
CID 123623163
tert-butyl 3-ethynylbenzoate
CID 71743555
(1-deuterio-2-methylpropan-2-yl) 2,4-dimethylbenzoate
CID 141167332
4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69126225

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethynyl-2-methylbenzoate?
The IUPAC name of tert-butyl 4-ethynyl-2-methylbenzoate (CID 86730029) is tert-butyl 4-ethynyl-2-methylbenzoate.
What is the SMILES notation for tert-butyl 4-ethynyl-2-methylbenzoate?
The canonical SMILES for tert-butyl 4-ethynyl-2-methylbenzoate is C#Cc1ccc(C(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl 4-ethynyl-2-methylbenzoate?
The InChIKey is MKYZHCJWAAHTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-6-11-7-8-12(10(2)9-11)13(15)16-14(3,4)5/h1,7-9H,2-5H3.
What are the key properties of tert-butyl 4-ethynyl-2-methylbenzoate?
tert-butyl 4-ethynyl-2-methylbenzoate has a molecular weight of 216.28 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethynyl-2-methylbenzoate is sourced from PubChem (CID 86730029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).