4-hexylimino-5,5-dipentyloxolan-2-one

C20H37NO2 — CID 68764954

IUPAC4-hexylimino-5,5-dipentyloxolan-2-one
SMILESCCCCCC/N=C1\CC(=O)OC1(CCCCC)CCCCC
InChIInChI=1S/C20H37NO2/c1-4-7-10-13-16-21-18-17-19(22)23-20(18,14-11-8-5-2)15-12-9-6-3/h4-17H2,1-3H3/b21-18+
InChIKeyOKCQTGIMBOBCQG-DYTRJAOYSA-N
MW323.52 g/mol
LogP5.85
Rot. Bonds13

About 4-hexylimino-5,5-dipentyloxolan-2-one

4-hexylimino-5,5-dipentyloxolan-2-one (PubChem CID 68764954) has the molecular formula C20H37NO2 and a molecular weight of 323.52 g/mol. Its IUPAC name is 4-hexylimino-5,5-dipentyloxolan-2-one.

Molecular Properties

Compound Name4-hexylimino-5,5-dipentyloxolan-2-one
PubChem CID68764954
Molecular FormulaC20H37NO2
Molecular Weight323.52 g/mol
Exact Mass323.28
IUPAC Name4-hexylimino-5,5-dipentyloxolan-2-one
SMILESCCCCCC/N=C1\CC(=O)OC1(CCCCC)CCCCC
InChIInChI=1S/C20H37NO2/c1-4-7-10-13-16-21-18-17-19(22)23-20(18,14-11-8-5-2)15-12-9-6-3/h4-17H2,1-3H3/b21-18+
InChIKeyOKCQTGIMBOBCQG-DYTRJAOYSA-N
XLogP5.85
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.52
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hexylimino-5,5-dipentyloxolan-2-one?
The IUPAC name of 4-hexylimino-5,5-dipentyloxolan-2-one (CID 68764954) is 4-hexylimino-5,5-dipentyloxolan-2-one.
What is the SMILES notation for 4-hexylimino-5,5-dipentyloxolan-2-one?
The canonical SMILES for 4-hexylimino-5,5-dipentyloxolan-2-one is CCCCCC/N=C1\CC(=O)OC1(CCCCC)CCCCC.
What is the InChIKey of 4-hexylimino-5,5-dipentyloxolan-2-one?
The InChIKey is OKCQTGIMBOBCQG-DYTRJAOYSA-N. The full InChI is InChI=1S/C20H37NO2/c1-4-7-10-13-16-21-18-17-19(22)23-20(18,14-11-8-5-2)15-12-9-6-3/h4-17H2,1-3H3/b21-18+.
What are the key properties of 4-hexylimino-5,5-dipentyloxolan-2-one?
4-hexylimino-5,5-dipentyloxolan-2-one has a molecular weight of 323.52 g/mol, XLogP of 5.85, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylimino-5,5-dipentyloxolan-2-one is sourced from PubChem (CID 68764954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).