prop-2-ynyl 3-methyloxolane-2-carboxylate

C9H12O3 — CID 130622028

IUPACprop-2-ynyl 3-methyloxolane-2-carboxylate
SMILESC#CCOC(=O)C1OCCC1C
InChIInChI=1S/C9H12O3/c1-3-5-12-9(10)8-7(2)4-6-11-8/h1,7-8H,4-6H2,2H3
InChIKeyJQUMXMCOQDBOCG-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.59
Rot. Bonds2

About prop-2-ynyl 3-methyloxolane-2-carboxylate

prop-2-ynyl 3-methyloxolane-2-carboxylate (PubChem CID 130622028) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is prop-2-ynyl 3-methyloxolane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 3-methyloxolane-2-carboxylate
PubChem CID130622028
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Nameprop-2-ynyl 3-methyloxolane-2-carboxylate
SMILESC#CCOC(=O)C1OCCC1C
InChIInChI=1S/C9H12O3/c1-3-5-12-9(10)8-7(2)4-6-11-8/h1,7-8H,4-6H2,2H3
InChIKeyJQUMXMCOQDBOCG-UHFFFAOYSA-N
XLogP0.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.59
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 prop-2-ynyl 3-methyloxolane-2-carboxylate?
The IUPAC name of prop-2-ynyl 3-methyloxolane-2-carboxylate (CID 130622028) is prop-2-ynyl 3-methyloxolane-2-carboxylate.
What is the SMILES notation for prop-2-ynyl 3-methyloxolane-2-carboxylate?
The canonical SMILES for prop-2-ynyl 3-methyloxolane-2-carboxylate is C#CCOC(=O)C1OCCC1C.
What is the InChIKey of prop-2-ynyl 3-methyloxolane-2-carboxylate?
The InChIKey is JQUMXMCOQDBOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-5-12-9(10)8-7(2)4-6-11-8/h1,7-8H,4-6H2,2H3.
What are the key properties of prop-2-ynyl 3-methyloxolane-2-carboxylate?
prop-2-ynyl 3-methyloxolane-2-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-methyloxolane-2-carboxylate is sourced from PubChem (CID 130622028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).