propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate

C12H20O5 — CID 157438884

IUPACpropyl 2-methylperoxycarbonylcyclohexane-1-carboxylate
SMILESCCCOC(=O)C1CCCCC1C(=O)OOC
InChIInChI=1S/C12H20O5/c1-3-8-16-11(13)9-6-4-5-7-10(9)12(14)17-15-2/h9-10H,3-8H2,1-2H3
InChIKeyGFXIAJBQBAGQHL-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.85
Rot. Bonds5

About propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate

propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate (PubChem CID 157438884) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropyl 2-methylperoxycarbonylcyclohexane-1-carboxylate
PubChem CID157438884
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namepropyl 2-methylperoxycarbonylcyclohexane-1-carboxylate
SMILESCCCOC(=O)C1CCCCC1C(=O)OOC
InChIInChI=1S/C12H20O5/c1-3-8-16-11(13)9-6-4-5-7-10(9)12(14)17-15-2/h9-10H,3-8H2,1-2H3
InChIKeyGFXIAJBQBAGQHL-UHFFFAOYSA-N
XLogP1.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate?
The IUPAC name of propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate (CID 157438884) is propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate.
What is the SMILES notation for propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate?
The canonical SMILES for propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate is CCCOC(=O)C1CCCCC1C(=O)OOC.
What is the InChIKey of propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate?
The InChIKey is GFXIAJBQBAGQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-3-8-16-11(13)9-6-4-5-7-10(9)12(14)17-15-2/h9-10H,3-8H2,1-2H3.
What are the key properties of propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate?
propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate is sourced from PubChem (CID 157438884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).