3-benzyl-3-methyl-5-prop-2-ynylideneoxolan-2-one

C15H14O2 — CID 54326362

IUPAC3-benzyl-3-methyl-5-prop-2-ynylideneoxolan-2-one
SMILESC#CC=C1CC(C)(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C15H14O2/c1-3-7-13-11-15(2,14(16)17-13)10-12-8-5-4-6-9-12/h1,4-9H,10-11H2,2H3
InChIKeySVFJOIJQWSMEFQ-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.70
Rot. Bonds2

About 3-benzyl-3-methyl-5-prop-2-ynylideneoxolan-2-one

3-benzyl-3-methyl-5-prop-2-ynylideneoxolan-2-one (PubChem CID 54326362) has the molecular formula C15H14O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-benzyl-3-methyl-5-prop-2-ynylideneoxolan-2-one.

Molecular Properties

Compound Name3-benzyl-3-methyl-5-prop-2-ynylideneoxolan-2-one
PubChem CID54326362
Molecular FormulaC15H14O2
Molecular Weight226.28 g/mol
Exact Mass226.10
IUPAC Name3-benzyl-3-methyl-5-prop-2-ynylideneoxolan-2-one
SMILESC#CC=C1CC(C)(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C15H14O2/c1-3-7-13-11-15(2,14(16)17-13)10-12-8-5-4-6-9-12/h1,4-9H,10-11H2,2H3
InChIKeySVFJOIJQWSMEFQ-UHFFFAOYSA-N
XLogP2.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-benzyl-3-methyl-5-prop-2-ynylideneoxolan-2-one?
The IUPAC name of 3-benzyl-3-methyl-5-prop-2-ynylideneoxolan-2-one (CID 54326362) is 3-benzyl-3-methyl-5-prop-2-ynylideneoxolan-2-one.
What is the SMILES notation for 3-benzyl-3-methyl-5-prop-2-ynylideneoxolan-2-one?
The canonical SMILES for 3-benzyl-3-methyl-5-prop-2-ynylideneoxolan-2-one is C#CC=C1CC(C)(Cc2ccccc2)C(=O)O1.
What is the InChIKey of 3-benzyl-3-methyl-5-prop-2-ynylideneoxolan-2-one?
The InChIKey is SVFJOIJQWSMEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2/c1-3-7-13-11-15(2,14(16)17-13)10-12-8-5-4-6-9-12/h1,4-9H,10-11H2,2H3.
What are the key properties of 3-benzyl-3-methyl-5-prop-2-ynylideneoxolan-2-one?
3-benzyl-3-methyl-5-prop-2-ynylideneoxolan-2-one has a molecular weight of 226.28 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-methyl-5-prop-2-ynylideneoxolan-2-one is sourced from PubChem (CID 54326362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).