methyl 2,2,6,6-tetramethylhept-4-yn-3-yl carbonate

C13H22O3 — CID 101148499

IUPACmethyl 2,2,6,6-tetramethylhept-4-yn-3-yl carbonate
SMILESCOC(=O)OC(C#CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H22O3/c1-12(2,3)9-8-10(13(4,5)6)16-11(14)15-7/h10H,1-7H3
InChIKeyYPWMSPHFNSYOHV-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.23
Rot. Bonds1

About methyl 2,2,6,6-tetramethylhept-4-yn-3-yl carbonate

methyl 2,2,6,6-tetramethylhept-4-yn-3-yl carbonate (PubChem CID 101148499) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 2,2,6,6-tetramethylhept-4-yn-3-yl carbonate.

Molecular Properties

Compound Namemethyl 2,2,6,6-tetramethylhept-4-yn-3-yl carbonate
PubChem CID101148499
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 2,2,6,6-tetramethylhept-4-yn-3-yl carbonate
SMILESCOC(=O)OC(C#CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H22O3/c1-12(2,3)9-8-10(13(4,5)6)16-11(14)15-7/h10H,1-7H3
InChIKeyYPWMSPHFNSYOHV-UHFFFAOYSA-N
XLogP3.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethoxymethyl methyl carbonate
CID 139686199
2,4-dimethylpentan-3-yl methyl carbonate
CID 59320466
(1-hydroxy-2,2-dimethyldec-3-yn-5-yl) methyl carbonate
CID 11402618
methyl (2,2,4-trimethyl-1-oxopentan-3-yl) carbonate
CID 57118798
dimethyl carbonate;ethane
CID 160632176
(4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate
CID 11345245
1-cyanoethyl methyl carbonate
CID 87981659
dimethyl 2-methoxycarbonyloxypropanedioate
CID 88550478
methyl (2S)-2-hydroxy-3,3-dimethylbutanoate
CID 10953657
hept-4-yn-2-yl methyl carbonate
CID 139642735
magnesium;dimethyl carbonate;hydride
CID 173223307
methyl 2,2,3,4,4-pentamethylpentan-3-yl carbonate
CID 167539841

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,6,6-tetramethylhept-4-yn-3-yl carbonate?
The IUPAC name of methyl 2,2,6,6-tetramethylhept-4-yn-3-yl carbonate (CID 101148499) is methyl 2,2,6,6-tetramethylhept-4-yn-3-yl carbonate.
What is the SMILES notation for methyl 2,2,6,6-tetramethylhept-4-yn-3-yl carbonate?
The canonical SMILES for methyl 2,2,6,6-tetramethylhept-4-yn-3-yl carbonate is COC(=O)OC(C#CC(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl 2,2,6,6-tetramethylhept-4-yn-3-yl carbonate?
The InChIKey is YPWMSPHFNSYOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-12(2,3)9-8-10(13(4,5)6)16-11(14)15-7/h10H,1-7H3.
What are the key properties of methyl 2,2,6,6-tetramethylhept-4-yn-3-yl carbonate?
methyl 2,2,6,6-tetramethylhept-4-yn-3-yl carbonate has a molecular weight of 226.32 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,6,6-tetramethylhept-4-yn-3-yl carbonate is sourced from PubChem (CID 101148499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).