3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one

C21H22O2 — CID 118708712

IUPAC3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one
SMILESC=C1C(=O)OC(CCc2ccccc2)C1CCc1ccccc1
InChIInChI=1S/C21H22O2/c1-16-19(14-12-17-8-4-2-5-9-17)20(23-21(16)22)15-13-18-10-6-3-7-11-18/h2-11,19-20H,1,12-15H2
InChIKeyRJPJTORCLPJVCS-UHFFFAOYSA-N
MW306.41 g/mol
LogP4.35
Rot. Bonds6

About 3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one

3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one (PubChem CID 118708712) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one.

Molecular Properties

Compound Name3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one
PubChem CID118708712
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Name3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one
SMILESC=C1C(=O)OC(CCc2ccccc2)C1CCc1ccccc1
InChIInChI=1S/C21H22O2/c1-16-19(14-12-17-8-4-2-5-9-17)20(23-21(16)22)15-13-18-10-6-3-7-11-18/h2-11,19-20H,1,12-15H2
InChIKeyRJPJTORCLPJVCS-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one?
The IUPAC name of 3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one (CID 118708712) is 3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one.
What is the SMILES notation for 3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one?
The canonical SMILES for 3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one is C=C1C(=O)OC(CCc2ccccc2)C1CCc1ccccc1.
What is the InChIKey of 3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one?
The InChIKey is RJPJTORCLPJVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2/c1-16-19(14-12-17-8-4-2-5-9-17)20(23-21(16)22)15-13-18-10-6-3-7-11-18/h2-11,19-20H,1,12-15H2.
What are the key properties of 3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one?
3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one has a molecular weight of 306.41 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one is sourced from PubChem (CID 118708712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).