[2-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl] hydrogen carbonate

C15H26O5 — CID 19814561

IUPAC[2-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl] hydrogen carbonate
SMILESC=C(C)C(OOC1CC(C)CCC1C(C)C)OC(=O)O
InChIInChI=1S/C15H26O5/c1-9(2)12-7-6-11(5)8-13(12)19-20-14(10(3)4)18-15(16)17/h9,11-14H,3,6-8H2,1-2,4-5H3,(H,16,17)
InChIKeyWNCYATKQJCGPKT-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.99
Rot. Bonds6

About [2-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl] hydrogen carbonate

[2-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl] hydrogen carbonate (PubChem CID 19814561) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is [2-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl] hydrogen carbonate
PubChem CID19814561
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name[2-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl] hydrogen carbonate
SMILESC=C(C)C(OOC1CC(C)CCC1C(C)C)OC(=O)O
InChIInChI=1S/C15H26O5/c1-9(2)12-7-6-11(5)8-13(12)19-20-14(10(3)4)18-15(16)17/h9,11-14H,3,6-8H2,1-2,4-5H3,(H,16,17)
InChIKeyWNCYATKQJCGPKT-UHFFFAOYSA-N
XLogP3.99
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 [2-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl] hydrogen carbonate?
The IUPAC name of [2-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl] hydrogen carbonate (CID 19814561) is [2-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl] hydrogen carbonate.
What is the SMILES notation for [2-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl] hydrogen carbonate?
The canonical SMILES for [2-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl] hydrogen carbonate is C=C(C)C(OOC1CC(C)CCC1C(C)C)OC(=O)O.
What is the InChIKey of [2-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl] hydrogen carbonate?
The InChIKey is WNCYATKQJCGPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-9(2)12-7-6-11(5)8-13(12)19-20-14(10(3)4)18-15(16)17/h9,11-14H,3,6-8H2,1-2,4-5H3,(H,16,17).
What are the key properties of [2-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl] hydrogen carbonate?
[2-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl] hydrogen carbonate has a molecular weight of 286.37 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl] hydrogen carbonate is sourced from PubChem (CID 19814561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).