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

C14H24O5 — CID 22366158

IUPAC1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl hydrogen carbonate
SMILESC=CC(OOC1CC(C)CCC1C(C)C)OC(=O)O
InChIInChI=1S/C14H24O5/c1-5-13(17-14(15)16)19-18-12-8-10(4)6-7-11(12)9(2)3/h5,9-13H,1,6-8H2,2-4H3,(H,15,16)
InChIKeyAHZZZGYNUZFTAK-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.60
Rot. Bonds6

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

1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl hydrogen carbonate (PubChem CID 22366158) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is 1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl hydrogen carbonate.

Molecular Properties

Compound Name1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl hydrogen carbonate
PubChem CID22366158
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl hydrogen carbonate
SMILESC=CC(OOC1CC(C)CCC1C(C)C)OC(=O)O
InChIInChI=1S/C14H24O5/c1-5-13(17-14(15)16)19-18-12-8-10(4)6-7-11(12)9(2)3/h5,9-13H,1,6-8H2,2-4H3,(H,15,16)
InChIKeyAHZZZGYNUZFTAK-UHFFFAOYSA-N
XLogP3.60
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.60
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 1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl hydrogen carbonate?
The IUPAC name of 1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl hydrogen carbonate (CID 22366158) is 1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl hydrogen carbonate.
What is the SMILES notation for 1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl hydrogen carbonate?
The canonical SMILES for 1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl hydrogen carbonate is C=CC(OOC1CC(C)CCC1C(C)C)OC(=O)O.
What is the InChIKey of 1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl hydrogen carbonate?
The InChIKey is AHZZZGYNUZFTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c1-5-13(17-14(15)16)19-18-12-8-10(4)6-7-11(12)9(2)3/h5,9-13H,1,6-8H2,2-4H3,(H,15,16).
What are the key properties of 1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl hydrogen carbonate?
1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl hydrogen carbonate has a molecular weight of 272.34 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2-propan-2-ylcyclohexyl)peroxyprop-2-enyl hydrogen carbonate is sourced from PubChem (CID 22366158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).