4-butyl-3-methylidene-5-(2-phenylethyl)oxolan-2-one

C17H22O2 — CID 118708709

IUPAC4-butyl-3-methylidene-5-(2-phenylethyl)oxolan-2-one
SMILESC=C1C(=O)OC(CCc2ccccc2)C1CCCC
InChIInChI=1S/C17H22O2/c1-3-4-10-15-13(2)17(18)19-16(15)12-11-14-8-6-5-7-9-14/h5-9,15-16H,2-4,10-12H2,1H3
InChIKeyMGIFULATGKBQJN-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.91
Rot. Bonds6

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

4-butyl-3-methylidene-5-(2-phenylethyl)oxolan-2-one (PubChem CID 118708709) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-butyl-3-methylidene-5-(2-phenylethyl)oxolan-2-one.

Molecular Properties

Compound Name4-butyl-3-methylidene-5-(2-phenylethyl)oxolan-2-one
PubChem CID118708709
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name4-butyl-3-methylidene-5-(2-phenylethyl)oxolan-2-one
SMILESC=C1C(=O)OC(CCc2ccccc2)C1CCCC
InChIInChI=1S/C17H22O2/c1-3-4-10-15-13(2)17(18)19-16(15)12-11-14-8-6-5-7-9-14/h5-9,15-16H,2-4,10-12H2,1H3
InChIKeyMGIFULATGKBQJN-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.91
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 4-butyl-3-methylidene-5-(2-phenylethyl)oxolan-2-one?
The IUPAC name of 4-butyl-3-methylidene-5-(2-phenylethyl)oxolan-2-one (CID 118708709) is 4-butyl-3-methylidene-5-(2-phenylethyl)oxolan-2-one.
What is the SMILES notation for 4-butyl-3-methylidene-5-(2-phenylethyl)oxolan-2-one?
The canonical SMILES for 4-butyl-3-methylidene-5-(2-phenylethyl)oxolan-2-one is C=C1C(=O)OC(CCc2ccccc2)C1CCCC.
What is the InChIKey of 4-butyl-3-methylidene-5-(2-phenylethyl)oxolan-2-one?
The InChIKey is MGIFULATGKBQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-3-4-10-15-13(2)17(18)19-16(15)12-11-14-8-6-5-7-9-14/h5-9,15-16H,2-4,10-12H2,1H3.
What are the key properties of 4-butyl-3-methylidene-5-(2-phenylethyl)oxolan-2-one?
4-butyl-3-methylidene-5-(2-phenylethyl)oxolan-2-one has a molecular weight of 258.36 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-methylidene-5-(2-phenylethyl)oxolan-2-one is sourced from PubChem (CID 118708709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).