2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate

C13H22O2 — CID 164803614

IUPAC2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate
SMILESCCC#CC(C)(C)OC(=O)C(C)(C)CC
InChIInChI=1S/C13H22O2/c1-7-9-10-13(5,6)15-11(14)12(3,4)8-2/h7-8H2,1-6H3
InChIKeyAWIRYXWHVNCTRZ-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.16
Rot. Bonds3

About 2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate

2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate (PubChem CID 164803614) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate
PubChem CID164803614
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate
SMILESCCC#CC(C)(C)OC(=O)C(C)(C)CC
InChIInChI=1S/C13H22O2/c1-7-9-10-13(5,6)15-11(14)12(3,4)8-2/h7-8H2,1-6H3
InChIKeyAWIRYXWHVNCTRZ-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.16
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

2,5-dimethylhex-3-yn-2-yl 2,2-dimethylbutanoate;2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate;3-methylhex-4-yn-3-yl 2,2-dimethylbutanoate;2-methylpent-3-yn-2-yl 2,2-dimethylbutanoate;2,5,5-trimethylhex-3-yn-2-yl 2,2-dimethylbutanoate
CID 165095311
3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611
2,2-dimethylbutaneperoxoate
CID 171460044
methane;methyl 2,2-dimethylbutanoate
CID 161256043
[4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
CID 59310486
iodomethyl 2,2-dimethylbutanoate
CID 14459667
2-hydroxyprop-2-enyl 2,2-dimethylbutanoate
CID 87159504
[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2,2-dimethylbutanoate
CID 58545316
3-oxobutanoyl 2,2-dimethylbutanoate
CID 151291040
ethyl 2,2-dimethylbutanoate
CID 20744002
methane;methyl 2,2-dimethylbutanoate;molecular iodine
CID 158792911
acetyl 2,2-dimethylbutaneperoxoate
CID 134215753

Frequently Asked Questions

What is the IUPAC name of 2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate?
The IUPAC name of 2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate (CID 164803614) is 2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for 2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate is CCC#CC(C)(C)OC(=O)C(C)(C)CC.
What is the InChIKey of 2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate?
The InChIKey is AWIRYXWHVNCTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-7-9-10-13(5,6)15-11(14)12(3,4)8-2/h7-8H2,1-6H3.
What are the key properties of 2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate?
2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate has a molecular weight of 210.32 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 164803614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).