6-heptan-3-ylpentaoxocane

C10H20O5 — CID 139672821

IUPAC6-heptan-3-ylpentaoxocane
SMILESCCCCC(CC)C1CCOOOOO1
InChIInChI=1S/C10H20O5/c1-3-5-6-9(4-2)10-7-8-11-13-15-14-12-10/h9-10H,3-8H2,1-2H3
InChIKeyZQCJLVAKHASGOQ-UHFFFAOYSA-N
MW220.26 g/mol
LogP2.72
Rot. Bonds5

About 6-heptan-3-ylpentaoxocane

6-heptan-3-ylpentaoxocane (PubChem CID 139672821) has the molecular formula C10H20O5 and a molecular weight of 220.26 g/mol. Its IUPAC name is 6-heptan-3-ylpentaoxocane.

Molecular Properties

Compound Name6-heptan-3-ylpentaoxocane
PubChem CID139672821
Molecular FormulaC10H20O5
Molecular Weight220.26 g/mol
Exact Mass220.13
IUPAC Name6-heptan-3-ylpentaoxocane
SMILESCCCCC(CC)C1CCOOOOO1
InChIInChI=1S/C10H20O5/c1-3-5-6-9(4-2)10-7-8-11-13-15-14-12-10/h9-10H,3-8H2,1-2H3
InChIKeyZQCJLVAKHASGOQ-UHFFFAOYSA-N
XLogP2.72
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-heptan-3-ylpentaoxocane?
The IUPAC name of 6-heptan-3-ylpentaoxocane (CID 139672821) is 6-heptan-3-ylpentaoxocane.
What is the SMILES notation for 6-heptan-3-ylpentaoxocane?
The canonical SMILES for 6-heptan-3-ylpentaoxocane is CCCCC(CC)C1CCOOOOO1.
What is the InChIKey of 6-heptan-3-ylpentaoxocane?
The InChIKey is ZQCJLVAKHASGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O5/c1-3-5-6-9(4-2)10-7-8-11-13-15-14-12-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 6-heptan-3-ylpentaoxocane?
6-heptan-3-ylpentaoxocane has a molecular weight of 220.26 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptan-3-ylpentaoxocane is sourced from PubChem (CID 139672821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).