methyl 2-methyl-2-prop-2-ynoxycarbonyloxypropanoate

C9H12O5 — CID 88550304

IUPACmethyl 2-methyl-2-prop-2-ynoxycarbonyloxypropanoate
SMILESC#CCOC(=O)OC(C)(C)C(=O)OC
InChIInChI=1S/C9H12O5/c1-5-6-13-8(11)14-9(2,3)7(10)12-4/h1H,6H2,2-4H3
InChIKeyXDONLTBTSAGXEJ-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.72
Rot. Bonds3

About methyl 2-methyl-2-prop-2-ynoxycarbonyloxypropanoate

methyl 2-methyl-2-prop-2-ynoxycarbonyloxypropanoate (PubChem CID 88550304) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is methyl 2-methyl-2-prop-2-ynoxycarbonyloxypropanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-prop-2-ynoxycarbonyloxypropanoate
PubChem CID88550304
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Namemethyl 2-methyl-2-prop-2-ynoxycarbonyloxypropanoate
SMILESC#CCOC(=O)OC(C)(C)C(=O)OC
InChIInChI=1S/C9H12O5/c1-5-6-13-8(11)14-9(2,3)7(10)12-4/h1H,6H2,2-4H3
InChIKeyXDONLTBTSAGXEJ-UHFFFAOYSA-N
XLogP0.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(prop-2-ynyl) 2-fluoro-2-methylpropanedioate
CID 130209955
prop-2-ynyl 2,2-dichloropropanoate
CID 131201308
methyl 2,2-dimethylhex-5-ynoate
CID 122240223
methyl 2-methyl-2-propanoyloxypropanoate
CID 54231226
bis(2-bromo-2-methylpropanoic acid);prop-2-ynyl 2-bromo-2-methylpropanoate
CID 175518550
prop-2-ynyl (2R)-2-methoxycarbonyloxypropanoate
CID 88616849
prop-2-ynyl 2-methoxycarbonyloxypropanoate
CID 88549091
prop-2-ynyl 2-acetamidoacetate
CID 131210561
tert-butyl 2-(aminomethoxycarbonyloxy)-2-methylpropanoate
CID 155065541
[cyano(difluoro)methyl] prop-2-ynyl carbonate
CID 126722901
bis(prop-2-ynyl) carbonate;butane-1,4-diol
CID 118455837
dimethyl 2-tert-butyl-2-prop-2-ynylpropanedioate
CID 102072642

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-prop-2-ynoxycarbonyloxypropanoate?
The IUPAC name of methyl 2-methyl-2-prop-2-ynoxycarbonyloxypropanoate (CID 88550304) is methyl 2-methyl-2-prop-2-ynoxycarbonyloxypropanoate.
What is the SMILES notation for methyl 2-methyl-2-prop-2-ynoxycarbonyloxypropanoate?
The canonical SMILES for methyl 2-methyl-2-prop-2-ynoxycarbonyloxypropanoate is C#CCOC(=O)OC(C)(C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-prop-2-ynoxycarbonyloxypropanoate?
The InChIKey is XDONLTBTSAGXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-5-6-13-8(11)14-9(2,3)7(10)12-4/h1H,6H2,2-4H3.
What are the key properties of methyl 2-methyl-2-prop-2-ynoxycarbonyloxypropanoate?
methyl 2-methyl-2-prop-2-ynoxycarbonyloxypropanoate has a molecular weight of 200.19 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-prop-2-ynoxycarbonyloxypropanoate is sourced from PubChem (CID 88550304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).