4-benzyl-3-methyloxolan-2-one

C12H14O2 — CID 86193814

IUPAC4-benzyl-3-methyloxolan-2-one
SMILESCC1C(=O)OCC1Cc1ccccc1
InChIInChI=1S/C12H14O2/c1-9-11(8-14-12(9)13)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeyGAFPAPRLMOYKED-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.04
Rot. Bonds2

About 4-benzyl-3-methyloxolan-2-one

4-benzyl-3-methyloxolan-2-one (PubChem CID 86193814) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 4-benzyl-3-methyloxolan-2-one.

Molecular Properties

Compound Name4-benzyl-3-methyloxolan-2-one
PubChem CID86193814
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name4-benzyl-3-methyloxolan-2-one
SMILESCC1C(=O)OCC1Cc1ccccc1
InChIInChI=1S/C12H14O2/c1-9-11(8-14-12(9)13)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeyGAFPAPRLMOYKED-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Sodium Phenylbutyrate
CID 5258
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
Phenylethyl isovalerate
CID 8792
Ethyl 3-phenylpropionate
CID 16237

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-methyloxolan-2-one?
The IUPAC name of 4-benzyl-3-methyloxolan-2-one (CID 86193814) is 4-benzyl-3-methyloxolan-2-one.
What is the SMILES notation for 4-benzyl-3-methyloxolan-2-one?
The canonical SMILES for 4-benzyl-3-methyloxolan-2-one is CC1C(=O)OCC1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-methyloxolan-2-one?
The InChIKey is GAFPAPRLMOYKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-9-11(8-14-12(9)13)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3.
What are the key properties of 4-benzyl-3-methyloxolan-2-one?
4-benzyl-3-methyloxolan-2-one has a molecular weight of 190.24 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-methyloxolan-2-one is sourced from PubChem (CID 86193814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).