3-(hydroxymethyl)cyclohexane-1-carboperoxoic acid

C8H14O4 — CID 87185667

IUPAC3-(hydroxymethyl)cyclohexane-1-carboperoxoic acid
SMILESO=C(OO)C1CCCC(CO)C1
InChIInChI=1S/C8H14O4/c9-5-6-2-1-3-7(4-6)8(10)12-11/h6-7,9,11H,1-5H2
InChIKeyDSCMDWYYPDWPNL-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.80
Rot. Bonds2

About 3-(hydroxymethyl)cyclohexane-1-carboperoxoic acid

3-(hydroxymethyl)cyclohexane-1-carboperoxoic acid (PubChem CID 87185667) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 3-(hydroxymethyl)cyclohexane-1-carboperoxoic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)cyclohexane-1-carboperoxoic acid
PubChem CID87185667
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name3-(hydroxymethyl)cyclohexane-1-carboperoxoic acid
SMILESO=C(OO)C1CCCC(CO)C1
InChIInChI=1S/C8H14O4/c9-5-6-2-1-3-7(4-6)8(10)12-11/h6-7,9,11H,1-5H2
InChIKeyDSCMDWYYPDWPNL-UHFFFAOYSA-N
XLogP0.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.80
H-Bond Donors ≤ 52
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

cyclooctanecarboperoxoic acid
CID 90238548
3-methoxycarbonylcyclohexane-1-carboxylic acid;methyl 3-formylcyclohexane-1-carboxylate;methyl 3-(hydroxymethyl)cyclohexane-1-carboxylate
CID 161009973
cis-ethyl (1R,3S)-3-(hydroxymethyl)cyclopentane-1-carboxylate
CID 10607292
trans-tert-butyl (1R,3R)-3-(hydroxymethyl)cyclopentane-1-carboxylate
CID 129405365
methyl 3-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride
CID 154562144
cyclobutylmethanol;ethanol
CID 68532840
cis-methyl (1S,3R)-3-(aminoiodanuidylmethyl)cyclohexane-1-carboxylate
CID 153277175
[(3S)-3-aminocyclohexyl]methanol
CID 131334541
1-[3-(hydroxymethyl)cyclobutyl]ethanone
CID 158201402
[(1S,3R)-3-(hydroxymethyl)cyclohexyl]carbamic acid
CID 166709107
1-[5-(hydroxymethyl)cyclononyl]-2-methylpropan-1-one
CID 91067725
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)cyclohexane-1-carboperoxoic acid?
The IUPAC name of 3-(hydroxymethyl)cyclohexane-1-carboperoxoic acid (CID 87185667) is 3-(hydroxymethyl)cyclohexane-1-carboperoxoic acid.
What is the SMILES notation for 3-(hydroxymethyl)cyclohexane-1-carboperoxoic acid?
The canonical SMILES for 3-(hydroxymethyl)cyclohexane-1-carboperoxoic acid is O=C(OO)C1CCCC(CO)C1.
What is the InChIKey of 3-(hydroxymethyl)cyclohexane-1-carboperoxoic acid?
The InChIKey is DSCMDWYYPDWPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c9-5-6-2-1-3-7(4-6)8(10)12-11/h6-7,9,11H,1-5H2.
What are the key properties of 3-(hydroxymethyl)cyclohexane-1-carboperoxoic acid?
3-(hydroxymethyl)cyclohexane-1-carboperoxoic acid has a molecular weight of 174.20 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)cyclohexane-1-carboperoxoic acid is sourced from PubChem (CID 87185667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).