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

C16H28O5 — CID 160929213

IUPAC2-methylprop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate
SMILESC=C(C)C.CCCOC(=O)C1CCCCC1C(=O)OOC
InChIInChI=1S/C12H20O5.C4H8/c1-3-8-16-11(13)9-6-4-5-7-10(9)12(14)17-15-2;1-4(2)3/h9-10H,3-8H2,1-2H3;1H2,2-3H3
InChIKeySTARDRGXTMKKNI-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.43
Rot. Bonds5

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

2-methylprop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate (PubChem CID 160929213) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-methylprop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-methylprop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate
PubChem CID160929213
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Name2-methylprop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate
SMILESC=C(C)C.CCCOC(=O)C1CCCCC1C(=O)OOC
InChIInChI=1S/C12H20O5.C4H8/c1-3-8-16-11(13)9-6-4-5-7-10(9)12(14)17-15-2;1-4(2)3/h9-10H,3-8H2,1-2H3;1H2,2-3H3
InChIKeySTARDRGXTMKKNI-UHFFFAOYSA-N
XLogP3.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.43
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
prop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate
CID 157438883
1-O-ethyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2-dicarboxylate
CID 151718599
bis[2-(2-methylprop-2-enoylperoxy)ethyl] cyclohexane-1,2-dicarboxylate
CID 118237282
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

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate?
The IUPAC name of 2-methylprop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate (CID 160929213) is 2-methylprop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate.
What is the SMILES notation for 2-methylprop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate?
The canonical SMILES for 2-methylprop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate is C=C(C)C.CCCOC(=O)C1CCCCC1C(=O)OOC.
What is the InChIKey of 2-methylprop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate?
The InChIKey is STARDRGXTMKKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5.C4H8/c1-3-8-16-11(13)9-6-4-5-7-10(9)12(14)17-15-2;1-4(2)3/h9-10H,3-8H2,1-2H3;1H2,2-3H3.
What are the key properties of 2-methylprop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate?
2-methylprop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate is sourced from PubChem (CID 160929213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).