3-benzyl-5-methyloxolan-2-one

C12H14O2 — CID 590494

IUPAC3-benzyl-5-methyloxolan-2-one
SMILESCC1CC(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C12H14O2/c1-9-7-11(12(13)14-9)8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeyJCHYRBOIGAJNSW-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.18
Rot. Bonds2

About 3-benzyl-5-methyloxolan-2-one

3-benzyl-5-methyloxolan-2-one (PubChem CID 590494) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 3-benzyl-5-methyloxolan-2-one.

Molecular Properties

Compound Name3-benzyl-5-methyloxolan-2-one
PubChem CID590494
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name3-benzyl-5-methyloxolan-2-one
SMILESCC1CC(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C12H14O2/c1-9-7-11(12(13)14-9)8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeyJCHYRBOIGAJNSW-UHFFFAOYSA-N
XLogP2.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methyloxolan-2-one?
The IUPAC name of 3-benzyl-5-methyloxolan-2-one (CID 590494) is 3-benzyl-5-methyloxolan-2-one.
What is the SMILES notation for 3-benzyl-5-methyloxolan-2-one?
The canonical SMILES for 3-benzyl-5-methyloxolan-2-one is CC1CC(Cc2ccccc2)C(=O)O1.
What is the InChIKey of 3-benzyl-5-methyloxolan-2-one?
The InChIKey is JCHYRBOIGAJNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-9-7-11(12(13)14-9)8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3.
What are the key properties of 3-benzyl-5-methyloxolan-2-one?
3-benzyl-5-methyloxolan-2-one has a molecular weight of 190.24 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methyloxolan-2-one is sourced from PubChem (CID 590494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).