3-benzyloxolan-2-one

C11H12O2 — CID 562758

IUPAC3-benzyloxolan-2-one
SMILESO=C1OCCC1Cc1ccccc1
InChIInChI=1S/C11H12O2/c12-11-10(6-7-13-11)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyFWTJDTQXENOXPC-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.79
Rot. Bonds2

About 3-benzyloxolan-2-one

3-benzyloxolan-2-one (PubChem CID 562758) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-benzyloxolan-2-one.

Molecular Properties

Compound Name3-benzyloxolan-2-one
PubChem CID562758
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name3-benzyloxolan-2-one
SMILESO=C1OCCC1Cc1ccccc1
InChIInChI=1S/C11H12O2/c12-11-10(6-7-13-11)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyFWTJDTQXENOXPC-UHFFFAOYSA-N
XLogP1.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Phenylbutyric Acid
CID 4775
Sodium Phenylbutyrate
CID 5258
Allyl phenylacetate
CID 15717
Methyl phenylacetate
CID 7559
Phenethyl hexanoate
CID 61384
Phenylethyl 2-methylbutyrate
CID 520148
Ethyl phenylacetate
CID 7590
Isopropyl Phenylacetate
CID 62553
Iophendylate
CID 7458
Isoamyl phenylacetate
CID 7600
Methyl 3-phenylpropionate
CID 7643
3-Phenylpropyl isobutyrate
CID 7662

Frequently Asked Questions

What is the IUPAC name of 3-benzyloxolan-2-one?
The IUPAC name of 3-benzyloxolan-2-one (CID 562758) is 3-benzyloxolan-2-one.
What is the SMILES notation for 3-benzyloxolan-2-one?
The canonical SMILES for 3-benzyloxolan-2-one is O=C1OCCC1Cc1ccccc1.
What is the InChIKey of 3-benzyloxolan-2-one?
The InChIKey is FWTJDTQXENOXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c12-11-10(6-7-13-11)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of 3-benzyloxolan-2-one?
3-benzyloxolan-2-one has a molecular weight of 176.22 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyloxolan-2-one is sourced from PubChem (CID 562758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).