tert-butyl 3-(2-methylphenyl)prop-2-ynoate

C14H16O2 — CID 102407719

IUPACtert-butyl 3-(2-methylphenyl)prop-2-ynoate
SMILESCc1ccccc1C#CC(=O)OC(C)(C)C
InChIInChI=1S/C14H16O2/c1-11-7-5-6-8-12(11)9-10-13(15)16-14(2,3)4/h5-8H,1-4H3
InChIKeyWMNAZDBHRZBKJL-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.69
Rot. Bonds

About tert-butyl 3-(2-methylphenyl)prop-2-ynoate

tert-butyl 3-(2-methylphenyl)prop-2-ynoate (PubChem CID 102407719) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is tert-butyl 3-(2-methylphenyl)prop-2-ynoate.

Molecular Properties

Compound Nametert-butyl 3-(2-methylphenyl)prop-2-ynoate
PubChem CID102407719
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Nametert-butyl 3-(2-methylphenyl)prop-2-ynoate
SMILESCc1ccccc1C#CC(=O)OC(C)(C)C
InChIInChI=1S/C14H16O2/c1-11-7-5-6-8-12(11)9-10-13(15)16-14(2,3)4/h5-8H,1-4H3
InChIKeyWMNAZDBHRZBKJL-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.69
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

tert-butyl 3-[2-(methoxymethoxy)phenyl]prop-2-ynoate
CID 102577827
3-(2-methylphenyl)prop-2-ynoic acid
CID 12754024
tert-butyl 3-(2,5-dimethylthiophen-3-yl)prop-2-ynoate
CID 165462529
tert-butyl 3-(4-fluorophenyl)prop-2-ynoate
CID 165458920
tert-butyl 3-(4-chlorophenyl)prop-2-ynoate
CID 102407718
tert-butyl 3-(6-methyl-3-pyridinyl)prop-2-ynoate
CID 165467310
ditert-butyl but-2-ynedioate
CID 545317
tert-butyl 3-(5-hydroxy-2-methoxyphenyl)prop-2-ynoate
CID 165451854
1-(2-methylphenyl)hept-1-yn-3-one
CID 102368811
methyl (2S)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 11337162
[6-[ethyl(methyl)amino]-2-pyridinyl] 3-(2-methylphenyl)prop-2-ynoate
CID 168942180
[2-(3-methoxy-3-oxoprop-1-ynyl)phenyl] (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 102377367

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methylphenyl)prop-2-ynoate?
The IUPAC name of tert-butyl 3-(2-methylphenyl)prop-2-ynoate (CID 102407719) is tert-butyl 3-(2-methylphenyl)prop-2-ynoate.
What is the SMILES notation for tert-butyl 3-(2-methylphenyl)prop-2-ynoate?
The canonical SMILES for tert-butyl 3-(2-methylphenyl)prop-2-ynoate is Cc1ccccc1C#CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-methylphenyl)prop-2-ynoate?
The InChIKey is WMNAZDBHRZBKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-11-7-5-6-8-12(11)9-10-13(15)16-14(2,3)4/h5-8H,1-4H3.
What are the key properties of tert-butyl 3-(2-methylphenyl)prop-2-ynoate?
tert-butyl 3-(2-methylphenyl)prop-2-ynoate has a molecular weight of 216.28 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methylphenyl)prop-2-ynoate is sourced from PubChem (CID 102407719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).