2-benzyl-5-(prop-2-enoxymethyl)oxolan-3-one

C15H18O3 — CID 12987408

IUPAC2-benzyl-5-(prop-2-enoxymethyl)oxolan-3-one
SMILESC=CCOCC1CC(=O)C(Cc2ccccc2)O1
InChIInChI=1S/C15H18O3/c1-2-8-17-11-13-10-14(16)15(18-13)9-12-6-4-3-5-7-12/h2-7,13,15H,1,8-11H2
InChIKeyYCHWACJBGQXYOP-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.16
Rot. Bonds6

About 2-benzyl-5-(prop-2-enoxymethyl)oxolan-3-one

2-benzyl-5-(prop-2-enoxymethyl)oxolan-3-one (PubChem CID 12987408) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-benzyl-5-(prop-2-enoxymethyl)oxolan-3-one.

Molecular Properties

Compound Name2-benzyl-5-(prop-2-enoxymethyl)oxolan-3-one
PubChem CID12987408
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name2-benzyl-5-(prop-2-enoxymethyl)oxolan-3-one
SMILESC=CCOCC1CC(=O)C(Cc2ccccc2)O1
InChIInChI=1S/C15H18O3/c1-2-8-17-11-13-10-14(16)15(18-13)9-12-6-4-3-5-7-12/h2-7,13,15H,1,8-11H2
InChIKeyYCHWACJBGQXYOP-UHFFFAOYSA-N
XLogP2.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4S,6R)-4-ethenyl-6-(phenylmethoxymethyl)oxan-2-one
CID 14667665
2-(prop-2-enoxymethyl)oxirane;toluene
CID 174817749
2-(prop-2-enoxymethyl)oxirane;styrene
CID 21400005
3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-one
CID 15893535
(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-ol
CID 11283242
2-(oxiran-2-ylmethoxymethyl)oxirane;prop-2-enylbenzene
CID 87233413
(4S,6R)-4-benzyl-6-prop-2-enyl-1,3-dioxan-2-one
CID 122388225
(5S)-5-(phenylmethoxymethyl)oxolan-3-one
CID 168857190
(3S,4S,5R,6R)-3,5-bis(phenylmethoxy)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-ol
CID 14655276
methyl (3S,5S)-2-benzyl-5-(prop-2-enoxymethyl)-1,2-oxazolidine-3-carboxylate
CID 11130068
5-(prop-2-enoxymethyl)-1,3-oxathiolan-2-one
CID 102253959
(3S,5S)-5-benzyl-3-methyl-3-prop-2-enyloxolane-2,4-dione
CID 14636618

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(prop-2-enoxymethyl)oxolan-3-one?
The IUPAC name of 2-benzyl-5-(prop-2-enoxymethyl)oxolan-3-one (CID 12987408) is 2-benzyl-5-(prop-2-enoxymethyl)oxolan-3-one.
What is the SMILES notation for 2-benzyl-5-(prop-2-enoxymethyl)oxolan-3-one?
The canonical SMILES for 2-benzyl-5-(prop-2-enoxymethyl)oxolan-3-one is C=CCOCC1CC(=O)C(Cc2ccccc2)O1.
What is the InChIKey of 2-benzyl-5-(prop-2-enoxymethyl)oxolan-3-one?
The InChIKey is YCHWACJBGQXYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-2-8-17-11-13-10-14(16)15(18-13)9-12-6-4-3-5-7-12/h2-7,13,15H,1,8-11H2.
What are the key properties of 2-benzyl-5-(prop-2-enoxymethyl)oxolan-3-one?
2-benzyl-5-(prop-2-enoxymethyl)oxolan-3-one has a molecular weight of 246.31 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(prop-2-enoxymethyl)oxolan-3-one is sourced from PubChem (CID 12987408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).