tert-butyl 4,4-dimethylpent-2-ynoate

C11H18O2 — CID 12840210

IUPACtert-butyl 4,4-dimethylpent-2-ynoate
SMILESCC(C)(C)C#CC(=O)OC(C)(C)C
InChIInChI=1S/C11H18O2/c1-10(2,3)8-7-9(12)13-11(4,5)6/h1-6H3
InChIKeyZIJPZRKTYWGAIC-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.38
Rot. Bonds

About tert-butyl 4,4-dimethylpent-2-ynoate

tert-butyl 4,4-dimethylpent-2-ynoate (PubChem CID 12840210) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is tert-butyl 4,4-dimethylpent-2-ynoate.

Molecular Properties

Compound Nametert-butyl 4,4-dimethylpent-2-ynoate
PubChem CID12840210
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nametert-butyl 4,4-dimethylpent-2-ynoate
SMILESCC(C)(C)C#CC(=O)OC(C)(C)C
InChIInChI=1S/C11H18O2/c1-10(2,3)8-7-9(12)13-11(4,5)6/h1-6H3
InChIKeyZIJPZRKTYWGAIC-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl but-2-ynedioate
CID 545317
ditert-butyl 4-amino-4-methylpent-2-ynedioate
CID 91256516
tert-butyl 4-cyclopropyl-4-methylpent-2-ynoate
CID 165462615
4,4-dimethylpent-2-ynoate
CID 53421919
tert-butyl 3-(4-fluorophenyl)prop-2-ynoate
CID 165458920
tert-butyl 3-di(propan-2-yloxy)phosphorylprop-2-ynoate
CID 134859473
tert-butyl 3-(4-chlorophenyl)prop-2-ynoate
CID 102407718
tert-butyl 8-hydroxy-4-oxooct-2-ynoate
CID 102411611
tert-butyl 3-(2-methylphenyl)prop-2-ynoate
CID 102407719
tert-butyl 3-(6-methyl-3-pyridinyl)prop-2-ynoate
CID 165467310
tert-butyl 3-pyrrolidin-2-ylprop-2-ynoate
CID 165462524
tert-butyl 4-amino-4-cyclobutylbut-2-ynoate
CID 165466552

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-dimethylpent-2-ynoate?
The IUPAC name of tert-butyl 4,4-dimethylpent-2-ynoate (CID 12840210) is tert-butyl 4,4-dimethylpent-2-ynoate.
What is the SMILES notation for tert-butyl 4,4-dimethylpent-2-ynoate?
The canonical SMILES for tert-butyl 4,4-dimethylpent-2-ynoate is CC(C)(C)C#CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4,4-dimethylpent-2-ynoate?
The InChIKey is ZIJPZRKTYWGAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-10(2,3)8-7-9(12)13-11(4,5)6/h1-6H3.
What are the key properties of tert-butyl 4,4-dimethylpent-2-ynoate?
tert-butyl 4,4-dimethylpent-2-ynoate has a molecular weight of 182.26 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-dimethylpent-2-ynoate is sourced from PubChem (CID 12840210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).