2-cyclohexylperoxycarbonyl-4,5-dimethylcyclohexane-1-carboxylic acid

C16H26O5 — CID 54009040

IUPAC2-cyclohexylperoxycarbonyl-4,5-dimethylcyclohexane-1-carboxylic acid
SMILESCC1CC(C(=O)O)C(C(=O)OOC2CCCCC2)CC1C
InChIInChI=1S/C16H26O5/c1-10-8-13(15(17)18)14(9-11(10)2)16(19)21-20-12-6-4-3-5-7-12/h10-14H,3-9H2,1-2H3,(H,17,18)
InChIKeyKQZMMWCRDGPPKN-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.18
Rot. Bonds4

About 2-cyclohexylperoxycarbonyl-4,5-dimethylcyclohexane-1-carboxylic acid

2-cyclohexylperoxycarbonyl-4,5-dimethylcyclohexane-1-carboxylic acid (PubChem CID 54009040) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-cyclohexylperoxycarbonyl-4,5-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-cyclohexylperoxycarbonyl-4,5-dimethylcyclohexane-1-carboxylic acid
PubChem CID54009040
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name2-cyclohexylperoxycarbonyl-4,5-dimethylcyclohexane-1-carboxylic acid
SMILESCC1CC(C(=O)O)C(C(=O)OOC2CCCCC2)CC1C
InChIInChI=1S/C16H26O5/c1-10-8-13(15(17)18)14(9-11(10)2)16(19)21-20-12-6-4-3-5-7-12/h10-14H,3-9H2,1-2H3,(H,17,18)
InChIKeyKQZMMWCRDGPPKN-UHFFFAOYSA-N
XLogP3.18
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,4R,5R)-4,5-dimethylcyclohexane-1,2-dicarboxylic acid
CID 124821426
(2S)-2-methylcyclopropane-1-carboxylic acid
CID 70278837
trans-(1R,2R)-2-methylcyclopropane-1-carboxylic acid
CID 6995705
2-methylcyclooctane-1-carboxylic acid
CID 21039885
cis-(1R,4S)-2,5-dimethylcyclohexane-1,4-dicarboxylic acid
CID 22841267
(1S)-2-methylcyclohexane-1-carboxylic acid
CID 89206969
4-cyclohexyloxycarbonylcyclohexane-1-carboxylic acid
CID 23444122
cyclohexyl benzenecarboperoxoate
CID 154097275
4-hydroxy-5-methylcyclohexane-1,2-dicarboxylic acid
CID 71027320
2-methylcyclohexane-1-carboxylic acid;dihydrochloride
CID 90238967
(1R,2R,4S)-4-methoxy-2-methylcyclohexane-1-carboxylic acid
CID 125470813
1-cyclohexyloxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
CID 150943893

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylperoxycarbonyl-4,5-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-cyclohexylperoxycarbonyl-4,5-dimethylcyclohexane-1-carboxylic acid (CID 54009040) is 2-cyclohexylperoxycarbonyl-4,5-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-cyclohexylperoxycarbonyl-4,5-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-cyclohexylperoxycarbonyl-4,5-dimethylcyclohexane-1-carboxylic acid is CC1CC(C(=O)O)C(C(=O)OOC2CCCCC2)CC1C.
What is the InChIKey of 2-cyclohexylperoxycarbonyl-4,5-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is KQZMMWCRDGPPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-10-8-13(15(17)18)14(9-11(10)2)16(19)21-20-12-6-4-3-5-7-12/h10-14H,3-9H2,1-2H3,(H,17,18).
What are the key properties of 2-cyclohexylperoxycarbonyl-4,5-dimethylcyclohexane-1-carboxylic acid?
2-cyclohexylperoxycarbonyl-4,5-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 298.38 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylperoxycarbonyl-4,5-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 54009040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).