1,1,4,4-tetrahydroperoxycyclohexane;hydrate

C6H14O9 — CID 139186419

IUPAC1,1,4,4-tetrahydroperoxycyclohexane;hydrate
SMILESO.OOC1(OO)CCC(OO)(OO)CC1
InChIInChI=1S/C6H12O8.H2O/c7-11-5(12-8)1-2-6(13-9,14-10)4-3-5;/h7-10H,1-4H2;1H2
InChIKeyRVTSZAGOAPYIJF-UHFFFAOYSA-N
MW230.17 g/mol
LogP0.09
Rot. Bonds4

About 1,1,4,4-tetrahydroperoxycyclohexane;hydrate

1,1,4,4-tetrahydroperoxycyclohexane;hydrate (PubChem CID 139186419) has the molecular formula C6H14O9 and a molecular weight of 230.17 g/mol. Its IUPAC name is 1,1,4,4-tetrahydroperoxycyclohexane;hydrate.

Molecular Properties

Compound Name1,1,4,4-tetrahydroperoxycyclohexane;hydrate
PubChem CID139186419
Molecular FormulaC6H14O9
Molecular Weight230.17 g/mol
Exact Mass230.06
IUPAC Name1,1,4,4-tetrahydroperoxycyclohexane;hydrate
SMILESO.OOC1(OO)CCC(OO)(OO)CC1
InChIInChI=1S/C6H12O8.H2O/c7-11-5(12-8)1-2-6(13-9,14-10)4-3-5;/h7-10H,1-4H2;1H2
InChIKeyRVTSZAGOAPYIJF-UHFFFAOYSA-N
XLogP0.09
TPSA149.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.17
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,1,4,4-tetrahydroperoxycyclohexane;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hydroperoxy-1-(1-hydroperoxycyclopentyl)peroxycyclopentane
CID 12551189
1-hydroperoxy-1-methylperoxycyclododecane
CID 11118348
1,4-dihydroperoxy-1,4-dimethylcyclohexane
CID 141414121
1-hydroperoxy-1-(2-methoxyethoxy)cyclohexane
CID 10726344
carbonic acid;bis(1-hydroperoxycyclohexane-1-carbonitrile)
CID 173416775
alumane;3-hydroperoxydioxiran-3-ol
CID 175238595
1-hydroperoxy-1-(5-methylhex-5-enoxy)cyclohexane
CID 10680878
1-(2,2-dihydroperoxy-1-methylcyclohexyl)peroxy-2,2-dihydroperoxy-1-methylcyclohexane
CID 57354778
1,1-diethoxycyclopropane;sulfane
CID 175457696
(1-hydroperoxycyclohexyl)-methyldiazene
CID 71366709
CID 138560563
CID 138560563
3,3-dimethoxycyclobutan-1-ol
CID 130945109

Frequently Asked Questions

What is the IUPAC name of 1,1,4,4-tetrahydroperoxycyclohexane;hydrate?
The IUPAC name of 1,1,4,4-tetrahydroperoxycyclohexane;hydrate (CID 139186419) is 1,1,4,4-tetrahydroperoxycyclohexane;hydrate.
What is the SMILES notation for 1,1,4,4-tetrahydroperoxycyclohexane;hydrate?
The canonical SMILES for 1,1,4,4-tetrahydroperoxycyclohexane;hydrate is O.OOC1(OO)CCC(OO)(OO)CC1.
What is the InChIKey of 1,1,4,4-tetrahydroperoxycyclohexane;hydrate?
The InChIKey is RVTSZAGOAPYIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O8.H2O/c7-11-5(12-8)1-2-6(13-9,14-10)4-3-5;/h7-10H,1-4H2;1H2.
What are the key properties of 1,1,4,4-tetrahydroperoxycyclohexane;hydrate?
1,1,4,4-tetrahydroperoxycyclohexane;hydrate has a molecular weight of 230.17 g/mol, XLogP of 0.09, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,4-tetrahydroperoxycyclohexane;hydrate is sourced from PubChem (CID 139186419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).