1,2,5-trioxecane

C7H14O3 — CID 21461492

IUPAC1,2,5-trioxecane
SMILESC1CCOCCOOCC1
InChIInChI=1S/C7H14O3/c1-2-4-8-6-7-10-9-5-3-1/h1-7H2
InChIKeyWHJOYNCUPLZPKK-UHFFFAOYSA-N
MW146.19 g/mol
LogP1.14
Rot. Bonds

About 1,2,5-trioxecane

1,2,5-trioxecane (PubChem CID 21461492) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 1,2,5-trioxecane.

Molecular Properties

Compound Name1,2,5-trioxecane
PubChem CID21461492
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name1,2,5-trioxecane
SMILESC1CCOCCOOCC1
InChIInChI=1S/C7H14O3/c1-2-4-8-6-7-10-9-5-3-1/h1-7H2
InChIKeyWHJOYNCUPLZPKK-UHFFFAOYSA-N
XLogP1.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2,5-trioxonane
CID 59717904
dioxolane;oxolane
CID 174271510
1,4,7-trioxacyclotridecane
CID 118017817
1,2,4-trioxonane
CID 139949049
1,3,6-trioxacyclohexadecane
CID 139860202
oxane;oxepane;oxocane;oxolane
CID 159745968
cycloheptane;oxolane
CID 23033083
cyclobutane;oxolane
CID 158733546
oxacyclotetracosane
CID 57108486
oxolane;oxonane
CID 159283889
cyclohexane;oxane
CID 20574508
oxacycloheptadecane
CID 22011753

Frequently Asked Questions

What is the IUPAC name of 1,2,5-trioxecane?
The IUPAC name of 1,2,5-trioxecane (CID 21461492) is 1,2,5-trioxecane.
What is the SMILES notation for 1,2,5-trioxecane?
The canonical SMILES for 1,2,5-trioxecane is C1CCOCCOOCC1.
What is the InChIKey of 1,2,5-trioxecane?
The InChIKey is WHJOYNCUPLZPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-2-4-8-6-7-10-9-5-3-1/h1-7H2.
What are the key properties of 1,2,5-trioxecane?
1,2,5-trioxecane has a molecular weight of 146.19 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trioxecane is sourced from PubChem (CID 21461492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).