3-(hydroperoxymethyl)-5-methylcyclohexane-1-carboxylic acid

C9H16O4 — CID 89082364

IUPAC3-(hydroperoxymethyl)-5-methylcyclohexane-1-carboxylic acid
SMILESCC1CC(COO)CC(C(=O)O)C1
InChIInChI=1S/C9H16O4/c1-6-2-7(5-13-12)4-8(3-6)9(10)11/h6-8,12H,2-5H2,1H3,(H,10,11)
InChIKeyWPOFDDHDZGSWKL-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.61
Rot. Bonds3

About 3-(hydroperoxymethyl)-5-methylcyclohexane-1-carboxylic acid

3-(hydroperoxymethyl)-5-methylcyclohexane-1-carboxylic acid (PubChem CID 89082364) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3-(hydroperoxymethyl)-5-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(hydroperoxymethyl)-5-methylcyclohexane-1-carboxylic acid
PubChem CID89082364
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3-(hydroperoxymethyl)-5-methylcyclohexane-1-carboxylic acid
SMILESCC1CC(COO)CC(C(=O)O)C1
InChIInChI=1S/C9H16O4/c1-6-2-7(5-13-12)4-8(3-6)9(10)11/h6-8,12H,2-5H2,1H3,(H,10,11)
InChIKeyWPOFDDHDZGSWKL-UHFFFAOYSA-N
XLogP1.61
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 3-(hydroperoxymethyl)-5-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 3-(hydroperoxymethyl)-5-methylcyclohexane-1-carboxylic acid (CID 89082364) is 3-(hydroperoxymethyl)-5-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(hydroperoxymethyl)-5-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(hydroperoxymethyl)-5-methylcyclohexane-1-carboxylic acid is CC1CC(COO)CC(C(=O)O)C1.
What is the InChIKey of 3-(hydroperoxymethyl)-5-methylcyclohexane-1-carboxylic acid?
The InChIKey is WPOFDDHDZGSWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-6-2-7(5-13-12)4-8(3-6)9(10)11/h6-8,12H,2-5H2,1H3,(H,10,11).
What are the key properties of 3-(hydroperoxymethyl)-5-methylcyclohexane-1-carboxylic acid?
3-(hydroperoxymethyl)-5-methylcyclohexane-1-carboxylic acid has a molecular weight of 188.22 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroperoxymethyl)-5-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 89082364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).