2-methylbut-3-yn-2-yl 2,2-dimethylpropanoate

C10H16O2 — CID 11557353

IUPAC2-methylbut-3-yn-2-yl 2,2-dimethylpropanoate
SMILESC#CC(C)(C)OC(=O)C(C)(C)C
InChIInChI=1S/C10H16O2/c1-7-10(5,6)12-8(11)9(2,3)4/h1H,2-6H3
InChIKeyGIJXWTBMZDGEHG-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.99
Rot. Bonds1

About 2-methylbut-3-yn-2-yl 2,2-dimethylpropanoate

2-methylbut-3-yn-2-yl 2,2-dimethylpropanoate (PubChem CID 11557353) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-methylbut-3-yn-2-yl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-methylbut-3-yn-2-yl 2,2-dimethylpropanoate
PubChem CID11557353
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-methylbut-3-yn-2-yl 2,2-dimethylpropanoate
SMILESC#CC(C)(C)OC(=O)C(C)(C)C
InChIInChI=1S/C10H16O2/c1-7-10(5,6)12-8(11)9(2,3)4/h1H,2-6H3
InChIKeyGIJXWTBMZDGEHG-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.99
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

2-methylbut-3-yn-2-yl 2,2,2-trifluoroacetate
CID 11830027
2-methylbut-3-yn-2-yl N-propan-2-ylcarbamate
CID 142344417
(1,1,1-trifluoro-2-methylpropan-2-yl) 2,2-dimethylpropanoate
CID 130411404
3-methyl-3-prop-1-en-2-yloxybut-1-yne
CID 126711002
2-methylbut-3-yn-2-yl prop-2-enyl carbonate
CID 23169803
2-methylbut-3-yn-2-yl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
CID 15752893
(1-amino-1-iodoethyl) 2,2-dimethylpropanoate
CID 163845508
2-(2-methylbut-3-yn-2-yloxy)acetate
CID 23497494
3-(2,2-dimethylpropanoyloxy)-2,2-difluoro-3-methylbutanoate
CID 164747515
bis(2,2-dimethylbut-3-ynyl) hexanedioate
CID 88549845
cyano 2,2-dimethylpropanoate
CID 141255582
fluoro 2,2,3,3-tetramethylpent-4-ynoate
CID 174359263

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-yn-2-yl 2,2-dimethylpropanoate?
The IUPAC name of 2-methylbut-3-yn-2-yl 2,2-dimethylpropanoate (CID 11557353) is 2-methylbut-3-yn-2-yl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-methylbut-3-yn-2-yl 2,2-dimethylpropanoate?
The canonical SMILES for 2-methylbut-3-yn-2-yl 2,2-dimethylpropanoate is C#CC(C)(C)OC(=O)C(C)(C)C.
What is the InChIKey of 2-methylbut-3-yn-2-yl 2,2-dimethylpropanoate?
The InChIKey is GIJXWTBMZDGEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-10(5,6)12-8(11)9(2,3)4/h1H,2-6H3.
What are the key properties of 2-methylbut-3-yn-2-yl 2,2-dimethylpropanoate?
2-methylbut-3-yn-2-yl 2,2-dimethylpropanoate has a molecular weight of 168.24 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-yn-2-yl 2,2-dimethylpropanoate is sourced from PubChem (CID 11557353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).