4,4-di(nonyl)oxolan-2-one

C22H42O2 — CID 139783002

IUPAC4,4-di(nonyl)oxolan-2-one
SMILESCCCCCCCCCC1(CCCCCCCCC)COC(=O)C1
InChIInChI=1S/C22H42O2/c1-3-5-7-9-11-13-15-17-22(19-21(23)24-20-22)18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3
InChIKeyCOPIZMUBVCYRJM-UHFFFAOYSA-N
MW338.58 g/mol
LogP7.20
Rot. Bonds16

About 4,4-di(nonyl)oxolan-2-one

4,4-di(nonyl)oxolan-2-one (PubChem CID 139783002) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is 4,4-di(nonyl)oxolan-2-one.

Molecular Properties

Compound Name4,4-di(nonyl)oxolan-2-one
PubChem CID139783002
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name4,4-di(nonyl)oxolan-2-one
SMILESCCCCCCCCCC1(CCCCCCCCC)COC(=O)C1
InChIInChI=1S/C22H42O2/c1-3-5-7-9-11-13-15-17-22(19-21(23)24-20-22)18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3
InChIKeyCOPIZMUBVCYRJM-UHFFFAOYSA-N
XLogP7.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-di(nonyl)oxolan-2-one?
The IUPAC name of 4,4-di(nonyl)oxolan-2-one (CID 139783002) is 4,4-di(nonyl)oxolan-2-one.
What is the SMILES notation for 4,4-di(nonyl)oxolan-2-one?
The canonical SMILES for 4,4-di(nonyl)oxolan-2-one is CCCCCCCCCC1(CCCCCCCCC)COC(=O)C1.
What is the InChIKey of 4,4-di(nonyl)oxolan-2-one?
The InChIKey is COPIZMUBVCYRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-3-5-7-9-11-13-15-17-22(19-21(23)24-20-22)18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3.
What are the key properties of 4,4-di(nonyl)oxolan-2-one?
4,4-di(nonyl)oxolan-2-one has a molecular weight of 338.58 g/mol, XLogP of 7.20, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-di(nonyl)oxolan-2-one is sourced from PubChem (CID 139783002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).