2-methylbut-3-yn-2-yl prop-2-enyl carbonate

C9H12O3 — CID 23169803

IUPAC2-methylbut-3-yn-2-yl prop-2-enyl carbonate
SMILESC#CC(C)(C)OC(=O)OCC=C
InChIInChI=1S/C9H12O3/c1-5-7-11-8(10)12-9(3,4)6-2/h2,5H,1,7H2,3-4H3
InChIKeyMGDGBYROZKRJDV-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.74
Rot. Bonds3

About 2-methylbut-3-yn-2-yl prop-2-enyl carbonate

2-methylbut-3-yn-2-yl prop-2-enyl carbonate (PubChem CID 23169803) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-methylbut-3-yn-2-yl prop-2-enyl carbonate.

Molecular Properties

Compound Name2-methylbut-3-yn-2-yl prop-2-enyl carbonate
PubChem CID23169803
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-methylbut-3-yn-2-yl prop-2-enyl carbonate
SMILESC#CC(C)(C)OC(=O)OCC=C
InChIInChI=1S/C9H12O3/c1-5-7-11-8(10)12-9(3,4)6-2/h2,5H,1,7H2,3-4H3
InChIKeyMGDGBYROZKRJDV-UHFFFAOYSA-N
XLogP1.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-yn-2-yl prop-2-enyl carbonate?
The IUPAC name of 2-methylbut-3-yn-2-yl prop-2-enyl carbonate (CID 23169803) is 2-methylbut-3-yn-2-yl prop-2-enyl carbonate.
What is the SMILES notation for 2-methylbut-3-yn-2-yl prop-2-enyl carbonate?
The canonical SMILES for 2-methylbut-3-yn-2-yl prop-2-enyl carbonate is C#CC(C)(C)OC(=O)OCC=C.
What is the InChIKey of 2-methylbut-3-yn-2-yl prop-2-enyl carbonate?
The InChIKey is MGDGBYROZKRJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-5-7-11-8(10)12-9(3,4)6-2/h2,5H,1,7H2,3-4H3.
What are the key properties of 2-methylbut-3-yn-2-yl prop-2-enyl carbonate?
2-methylbut-3-yn-2-yl prop-2-enyl carbonate has a molecular weight of 168.19 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-yn-2-yl prop-2-enyl carbonate is sourced from PubChem (CID 23169803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).