1-prop-2-enylperoxypropane

C6H12O2 — CID 20603679

IUPAC1-prop-2-enylperoxypropane
SMILESC=CCOOCCC
InChIInChI=1S/C6H12O2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3
InChIKeyYTVAIPCWZLOBHA-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.53
Rot. Bonds5

About 1-prop-2-enylperoxypropane

1-prop-2-enylperoxypropane (PubChem CID 20603679) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 1-prop-2-enylperoxypropane.

Molecular Properties

Compound Name1-prop-2-enylperoxypropane
PubChem CID20603679
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name1-prop-2-enylperoxypropane
SMILESC=CCOOCCC
InChIInChI=1S/C6H12O2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3
InChIKeyYTVAIPCWZLOBHA-UHFFFAOYSA-N
XLogP1.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-prop-2-enylperoxypropane?
The IUPAC name of 1-prop-2-enylperoxypropane (CID 20603679) is 1-prop-2-enylperoxypropane.
What is the SMILES notation for 1-prop-2-enylperoxypropane?
The canonical SMILES for 1-prop-2-enylperoxypropane is C=CCOOCCC.
What is the InChIKey of 1-prop-2-enylperoxypropane?
The InChIKey is YTVAIPCWZLOBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3.
What are the key properties of 1-prop-2-enylperoxypropane?
1-prop-2-enylperoxypropane has a molecular weight of 116.16 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enylperoxypropane is sourced from PubChem (CID 20603679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).