methyl prop-1-ynyl carbonate

C5H6O3 — CID 19864086

IUPACmethyl prop-1-ynyl carbonate
SMILESCC#COC(=O)OC
InChIInChI=1S/C5H6O3/c1-3-4-8-5(6)7-2/h1-2H3
InChIKeyWCMAGBUGKRNIPT-UHFFFAOYSA-N
MW114.10 g/mol
LogP0.75
Rot. Bonds

About methyl prop-1-ynyl carbonate

methyl prop-1-ynyl carbonate (PubChem CID 19864086) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is methyl prop-1-ynyl carbonate.

Molecular Properties

Compound Namemethyl prop-1-ynyl carbonate
PubChem CID19864086
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Namemethyl prop-1-ynyl carbonate
SMILESCC#COC(=O)OC
InChIInChI=1S/C5H6O3/c1-3-4-8-5(6)7-2/h1-2H3
InChIKeyWCMAGBUGKRNIPT-UHFFFAOYSA-N
XLogP0.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl prop-1-ynyl carbonate?
The IUPAC name of methyl prop-1-ynyl carbonate (CID 19864086) is methyl prop-1-ynyl carbonate.
What is the SMILES notation for methyl prop-1-ynyl carbonate?
The canonical SMILES for methyl prop-1-ynyl carbonate is CC#COC(=O)OC.
What is the InChIKey of methyl prop-1-ynyl carbonate?
The InChIKey is WCMAGBUGKRNIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3/c1-3-4-8-5(6)7-2/h1-2H3.
What are the key properties of methyl prop-1-ynyl carbonate?
methyl prop-1-ynyl carbonate has a molecular weight of 114.10 g/mol, XLogP of 0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl prop-1-ynyl carbonate is sourced from PubChem (CID 19864086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).