4-butyl-3-methylidene-5-phenyloxolan-2-one

C15H18O2 — CID 15646352

IUPAC4-butyl-3-methylidene-5-phenyloxolan-2-one
SMILESC=C1C(=O)OC(c2ccccc2)C1CCCC
InChIInChI=1S/C15H18O2/c1-3-4-10-13-11(2)15(16)17-14(13)12-8-6-5-7-9-12/h5-9,13-14H,2-4,10H2,1H3
InChIKeyBXTPVEMKSUYEKK-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.65
Rot. Bonds4

About 4-butyl-3-methylidene-5-phenyloxolan-2-one

4-butyl-3-methylidene-5-phenyloxolan-2-one (PubChem CID 15646352) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-butyl-3-methylidene-5-phenyloxolan-2-one.

Molecular Properties

Compound Name4-butyl-3-methylidene-5-phenyloxolan-2-one
PubChem CID15646352
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name4-butyl-3-methylidene-5-phenyloxolan-2-one
SMILESC=C1C(=O)OC(c2ccccc2)C1CCCC
InChIInChI=1S/C15H18O2/c1-3-4-10-13-11(2)15(16)17-14(13)12-8-6-5-7-9-12/h5-9,13-14H,2-4,10H2,1H3
InChIKeyBXTPVEMKSUYEKK-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.65
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-phenyloxolan-2-one?
The IUPAC name of 4-butyl-3-methylidene-5-phenyloxolan-2-one (CID 15646352) is 4-butyl-3-methylidene-5-phenyloxolan-2-one.
What is the SMILES notation for 4-butyl-3-methylidene-5-phenyloxolan-2-one?
The canonical SMILES for 4-butyl-3-methylidene-5-phenyloxolan-2-one is C=C1C(=O)OC(c2ccccc2)C1CCCC.
What is the InChIKey of 4-butyl-3-methylidene-5-phenyloxolan-2-one?
The InChIKey is BXTPVEMKSUYEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-3-4-10-13-11(2)15(16)17-14(13)12-8-6-5-7-9-12/h5-9,13-14H,2-4,10H2,1H3.
What are the key properties of 4-butyl-3-methylidene-5-phenyloxolan-2-one?
4-butyl-3-methylidene-5-phenyloxolan-2-one has a molecular weight of 230.31 g/mol, XLogP of 3.65, 4 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-phenyloxolan-2-one is sourced from PubChem (CID 15646352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).