3-pentyl-oxacyclohexadecane-2,16-dione

C20H36O3 — CID 20572463

IUPAC3-pentyl-oxacyclohexadecane-2,16-dione
SMILESCCCCCC1CCCCCCCCCCCCC(=O)OC1=O
InChIInChI=1S/C20H36O3/c1-2-3-12-15-18-16-13-10-8-6-4-5-7-9-11-14-17-19(21)23-20(18)22/h18H,2-17H2,1H3
InChIKeyOLCXAQZIONOCNL-UHFFFAOYSA-N
MW324.51 g/mol
LogP5.95
Rot. Bonds4

About 3-pentyl-oxacyclohexadecane-2,16-dione

3-pentyl-oxacyclohexadecane-2,16-dione (PubChem CID 20572463) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is 3-pentyl-oxacyclohexadecane-2,16-dione.

Molecular Properties

Compound Name3-pentyl-oxacyclohexadecane-2,16-dione
PubChem CID20572463
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name3-pentyl-oxacyclohexadecane-2,16-dione
SMILESCCCCCC1CCCCCCCCCCCCC(=O)OC1=O
InChIInChI=1S/C20H36O3/c1-2-3-12-15-18-16-13-10-8-6-4-5-7-9-11-14-17-19(21)23-20(18)22/h18H,2-17H2,1H3
InChIKeyOLCXAQZIONOCNL-UHFFFAOYSA-N
XLogP5.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pentyl-oxacyclohexadecane-2,16-dione?
The IUPAC name of 3-pentyl-oxacyclohexadecane-2,16-dione (CID 20572463) is 3-pentyl-oxacyclohexadecane-2,16-dione.
What is the SMILES notation for 3-pentyl-oxacyclohexadecane-2,16-dione?
The canonical SMILES for 3-pentyl-oxacyclohexadecane-2,16-dione is CCCCCC1CCCCCCCCCCCCC(=O)OC1=O.
What is the InChIKey of 3-pentyl-oxacyclohexadecane-2,16-dione?
The InChIKey is OLCXAQZIONOCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3/c1-2-3-12-15-18-16-13-10-8-6-4-5-7-9-11-14-17-19(21)23-20(18)22/h18H,2-17H2,1H3.
What are the key properties of 3-pentyl-oxacyclohexadecane-2,16-dione?
3-pentyl-oxacyclohexadecane-2,16-dione has a molecular weight of 324.51 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-oxacyclohexadecane-2,16-dione is sourced from PubChem (CID 20572463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).