1-propylperoxypropane

C6H14O2 — CID 536115

IUPAC1-propylperoxypropane
SMILESCCCOOCCC
InChIInChI=1S/C6H14O2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3
InChIKeyMFLLXRJTHGPGEB-UHFFFAOYSA-N
MW118.18 g/mol
LogP1.75
Rot. Bonds5

About 1-propylperoxypropane

1-propylperoxypropane (PubChem CID 536115) has the molecular formula C6H14O2 and a molecular weight of 118.18 g/mol. Its IUPAC name is 1-propylperoxypropane.

Molecular Properties

Compound Name1-propylperoxypropane
PubChem CID536115
Molecular FormulaC6H14O2
Molecular Weight118.18 g/mol
Exact Mass118.10
IUPAC Name1-propylperoxypropane
SMILESCCCOOCCC
InChIInChI=1S/C6H14O2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3
InChIKeyMFLLXRJTHGPGEB-UHFFFAOYSA-N
XLogP1.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.18
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propylperoxypropane?
The IUPAC name of 1-propylperoxypropane (CID 536115) is 1-propylperoxypropane.
What is the SMILES notation for 1-propylperoxypropane?
The canonical SMILES for 1-propylperoxypropane is CCCOOCCC.
What is the InChIKey of 1-propylperoxypropane?
The InChIKey is MFLLXRJTHGPGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3.
What are the key properties of 1-propylperoxypropane?
1-propylperoxypropane has a molecular weight of 118.18 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylperoxypropane is sourced from PubChem (CID 536115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).