3,5-di(pentan-2-yl)oxan-2-one

C15H28O2 — CID 67902231

IUPAC3,5-di(pentan-2-yl)oxan-2-one
SMILESCCCC(C)C1COC(=O)C(C(C)CCC)C1
InChIInChI=1S/C15H28O2/c1-5-7-11(3)13-9-14(12(4)8-6-2)15(16)17-10-13/h11-14H,5-10H2,1-4H3
InChIKeyOCUNTXYDTGUGMQ-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.04
Rot. Bonds6

About 3,5-di(pentan-2-yl)oxan-2-one

3,5-di(pentan-2-yl)oxan-2-one (PubChem CID 67902231) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 3,5-di(pentan-2-yl)oxan-2-one.

Molecular Properties

Compound Name3,5-di(pentan-2-yl)oxan-2-one
PubChem CID67902231
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name3,5-di(pentan-2-yl)oxan-2-one
SMILESCCCC(C)C1COC(=O)C(C(C)CCC)C1
InChIInChI=1S/C15H28O2/c1-5-7-11(3)13-9-14(12(4)8-6-2)15(16)17-10-13/h11-14H,5-10H2,1-4H3
InChIKeyOCUNTXYDTGUGMQ-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,5-di(pentan-2-yl)oxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-di(pentan-2-yl)oxan-2-one?
The IUPAC name of 3,5-di(pentan-2-yl)oxan-2-one (CID 67902231) is 3,5-di(pentan-2-yl)oxan-2-one.
What is the SMILES notation for 3,5-di(pentan-2-yl)oxan-2-one?
The canonical SMILES for 3,5-di(pentan-2-yl)oxan-2-one is CCCC(C)C1COC(=O)C(C(C)CCC)C1.
What is the InChIKey of 3,5-di(pentan-2-yl)oxan-2-one?
The InChIKey is OCUNTXYDTGUGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-5-7-11(3)13-9-14(12(4)8-6-2)15(16)17-10-13/h11-14H,5-10H2,1-4H3.
What are the key properties of 3,5-di(pentan-2-yl)oxan-2-one?
3,5-di(pentan-2-yl)oxan-2-one has a molecular weight of 240.39 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-di(pentan-2-yl)oxan-2-one is sourced from PubChem (CID 67902231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).