prop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate

C15H26O5 — CID 157438883

IUPACprop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate
SMILESC=CC.CCCOC(=O)C1CCCCC1C(=O)OOC
InChIInChI=1S/C12H20O5.C3H6/c1-3-8-16-11(13)9-6-4-5-7-10(9)12(14)17-15-2;1-3-2/h9-10H,3-8H2,1-2H3;3H,1H2,2H3
InChIKeyBRKUUJZPLMPBML-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.04
Rot. Bonds5

About prop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate

prop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate (PubChem CID 157438883) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is prop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameprop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate
PubChem CID157438883
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Nameprop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate
SMILESC=CC.CCCOC(=O)C1CCCCC1C(=O)OOC
InChIInChI=1S/C12H20O5.C3H6/c1-3-8-16-11(13)9-6-4-5-7-10(9)12(14)17-15-2;1-3-2/h9-10H,3-8H2,1-2H3;3H,1H2,2H3
InChIKeyBRKUUJZPLMPBML-UHFFFAOYSA-N
XLogP3.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate
CID 157438884
2-methylprop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate
CID 160929213
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
bis(2-chloroethyl) cyclohexane-1,2-dicarboxylate
CID 91697761
2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 91721705
2-O-(16-methylheptadecyl) 1-O-propyl cyclohexane-1,2-dicarboxylate
CID 154246477
2-O-(2-chloroethyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
CID 91721777
2-O-(2-chloroethyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
CID 91722283
2-O-(2-ethoxyethyl) 1-O-methyl cyclohexane-1,2-dicarboxylate
CID 147126734
1-O-[2-(dipropylamino)ethyl] 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate
CID 164933306

Frequently Asked Questions

What is the IUPAC name of prop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate?
The IUPAC name of prop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate (CID 157438883) is prop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate.
What is the SMILES notation for prop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate?
The canonical SMILES for prop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate is C=CC.CCCOC(=O)C1CCCCC1C(=O)OOC.
What is the InChIKey of prop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate?
The InChIKey is BRKUUJZPLMPBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5.C3H6/c1-3-8-16-11(13)9-6-4-5-7-10(9)12(14)17-15-2;1-3-2/h9-10H,3-8H2,1-2H3;3H,1H2,2H3.
What are the key properties of prop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate?
prop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate has a molecular weight of 286.37 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate is sourced from PubChem (CID 157438883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).