5-(hydroperoxymethyl)cyclohexane-1,3-dicarboxylic acid

C9H14O6 — CID 59945018

IUPAC5-(hydroperoxymethyl)cyclohexane-1,3-dicarboxylic acid
SMILESO=C(O)C1CC(COO)CC(C(=O)O)C1
InChIInChI=1S/C9H14O6/c10-8(11)6-1-5(4-15-14)2-7(3-6)9(12)13/h5-7,14H,1-4H2,(H,10,11)(H,12,13)
InChIKeyOMWZOYCZHKTAMQ-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.68
Rot. Bonds4

About 5-(hydroperoxymethyl)cyclohexane-1,3-dicarboxylic acid

5-(hydroperoxymethyl)cyclohexane-1,3-dicarboxylic acid (PubChem CID 59945018) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is 5-(hydroperoxymethyl)cyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(hydroperoxymethyl)cyclohexane-1,3-dicarboxylic acid
PubChem CID59945018
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name5-(hydroperoxymethyl)cyclohexane-1,3-dicarboxylic acid
SMILESO=C(O)C1CC(COO)CC(C(=O)O)C1
InChIInChI=1S/C9H14O6/c10-8(11)6-1-5(4-15-14)2-7(3-6)9(12)13/h5-7,14H,1-4H2,(H,10,11)(H,12,13)
InChIKeyOMWZOYCZHKTAMQ-UHFFFAOYSA-N
XLogP0.68
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.68
H-Bond Donors ≤ 53
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

3-(hydroperoxymethyl)-5-methylcyclohexane-1-carboxylic acid
CID 89082364
7-(hydroperoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,5-tricarboxylic acid
CID 20689649
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23444132
3-[(3-methoxyphenoxy)methyl]cyclobutane-1-carboxylic acid
CID 142960750
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
azanium cis-(3R,5S)-3,5-dicarboxycyclohexane-1-carboxylate
CID 139145721
3-octylcyclobutane-1-carboxylic acid
CID 19430953
(1S)-3-(carboxymethyl)cyclopentane-1-carboxylic acid
CID 146210075
trans-(3R,4R)-3,4-dibromocyclopentane-1-carboxylic acid
CID 737099
3-methylcyclobutane-1-carboxylic acid
CID 3044406
3-(2,2,3-trimethylbutyl)cyclobutane-1-carboxylic acid
CID 90130827

Frequently Asked Questions

What is the IUPAC name of 5-(hydroperoxymethyl)cyclohexane-1,3-dicarboxylic acid?
The IUPAC name of 5-(hydroperoxymethyl)cyclohexane-1,3-dicarboxylic acid (CID 59945018) is 5-(hydroperoxymethyl)cyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(hydroperoxymethyl)cyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for 5-(hydroperoxymethyl)cyclohexane-1,3-dicarboxylic acid is O=C(O)C1CC(COO)CC(C(=O)O)C1.
What is the InChIKey of 5-(hydroperoxymethyl)cyclohexane-1,3-dicarboxylic acid?
The InChIKey is OMWZOYCZHKTAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c10-8(11)6-1-5(4-15-14)2-7(3-6)9(12)13/h5-7,14H,1-4H2,(H,10,11)(H,12,13).
What are the key properties of 5-(hydroperoxymethyl)cyclohexane-1,3-dicarboxylic acid?
5-(hydroperoxymethyl)cyclohexane-1,3-dicarboxylic acid has a molecular weight of 218.20 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroperoxymethyl)cyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 59945018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).