5-[4-[3-[4-(6-oxooxan-3-yl)butoxy]propoxy]butyl]oxan-2-one

C21H36O6 — CID 22737213

IUPAC5-[4-[3-[4-(6-oxooxan-3-yl)butoxy]propoxy]butyl]oxan-2-one
SMILESO=C1CCC(CCCCOCCCOCCCCC2CCC(=O)OC2)CO1
InChIInChI=1S/C21H36O6/c22-20-10-8-18(16-26-20)6-1-3-12-24-14-5-15-25-13-4-2-7-19-9-11-21(23)27-17-19/h18-19H,1-17H2
InChIKeyCHFWQJVZNRJQCW-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.66
Rot. Bonds14

About 5-[4-[3-[4-(6-oxooxan-3-yl)butoxy]propoxy]butyl]oxan-2-one

5-[4-[3-[4-(6-oxooxan-3-yl)butoxy]propoxy]butyl]oxan-2-one (PubChem CID 22737213) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is 5-[4-[3-[4-(6-oxooxan-3-yl)butoxy]propoxy]butyl]oxan-2-one.

Molecular Properties

Compound Name5-[4-[3-[4-(6-oxooxan-3-yl)butoxy]propoxy]butyl]oxan-2-one
PubChem CID22737213
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name5-[4-[3-[4-(6-oxooxan-3-yl)butoxy]propoxy]butyl]oxan-2-one
SMILESO=C1CCC(CCCCOCCCOCCCCC2CCC(=O)OC2)CO1
InChIInChI=1S/C21H36O6/c22-20-10-8-18(16-26-20)6-1-3-12-24-14-5-15-25-13-4-2-7-19-9-11-21(23)27-17-19/h18-19H,1-17H2
InChIKeyCHFWQJVZNRJQCW-UHFFFAOYSA-N
XLogP3.66
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-[4-[3-[4-(6-oxooxan-3-yl)butoxy]propoxy]butyl]oxan-2-one?
The IUPAC name of 5-[4-[3-[4-(6-oxooxan-3-yl)butoxy]propoxy]butyl]oxan-2-one (CID 22737213) is 5-[4-[3-[4-(6-oxooxan-3-yl)butoxy]propoxy]butyl]oxan-2-one.
What is the SMILES notation for 5-[4-[3-[4-(6-oxooxan-3-yl)butoxy]propoxy]butyl]oxan-2-one?
The canonical SMILES for 5-[4-[3-[4-(6-oxooxan-3-yl)butoxy]propoxy]butyl]oxan-2-one is O=C1CCC(CCCCOCCCOCCCCC2CCC(=O)OC2)CO1.
What is the InChIKey of 5-[4-[3-[4-(6-oxooxan-3-yl)butoxy]propoxy]butyl]oxan-2-one?
The InChIKey is CHFWQJVZNRJQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O6/c22-20-10-8-18(16-26-20)6-1-3-12-24-14-5-15-25-13-4-2-7-19-9-11-21(23)27-17-19/h18-19H,1-17H2.
What are the key properties of 5-[4-[3-[4-(6-oxooxan-3-yl)butoxy]propoxy]butyl]oxan-2-one?
5-[4-[3-[4-(6-oxooxan-3-yl)butoxy]propoxy]butyl]oxan-2-one has a molecular weight of 384.51 g/mol, XLogP of 3.66, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[4-(6-oxooxan-3-yl)butoxy]propoxy]butyl]oxan-2-one is sourced from PubChem (CID 22737213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).