1-hydroperoxy-1-(1-hydroperoxy-2-methylcyclohexyl)peroxy-2-methylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one

C24H44O14 — CID 88759556

IUPAC1-hydroperoxy-1-(1-hydroperoxy-2-methylcyclohexyl)peroxy-2-methylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one
SMILESCC(=O)CC(C)(OO)OOC(C)(CC(C)=O)OO.CC1CCCCC1(OO)OOC1(OO)CCCCC1C
InChIInChI=1S/C14H26O6.C10H18O8/c1-11-7-3-5-9-13(11,17-15)19-20-14(18-16)10-6-4-8-12(14)2;1-7(11)5-9(3,15-13)17-18-10(4,16-14)6-8(2)12/h11-12,15-16H,3-10H2,1-2H3;13-14H,5-6H2,1-4H3
InChIKeyCVADGWAUJLFMOP-UHFFFAOYSA-N
MW556.60 g/mol
LogP5.03
Rot. Bonds14

About 1-hydroperoxy-1-(1-hydroperoxy-2-methylcyclohexyl)peroxy-2-methylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one

1-hydroperoxy-1-(1-hydroperoxy-2-methylcyclohexyl)peroxy-2-methylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one (PubChem CID 88759556) has the molecular formula C24H44O14 and a molecular weight of 556.60 g/mol. Its IUPAC name is 1-hydroperoxy-1-(1-hydroperoxy-2-methylcyclohexyl)peroxy-2-methylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one.

Molecular Properties

Compound Name1-hydroperoxy-1-(1-hydroperoxy-2-methylcyclohexyl)peroxy-2-methylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one
PubChem CID88759556
Molecular FormulaC24H44O14
Molecular Weight556.60 g/mol
Exact Mass556.27
IUPAC Name1-hydroperoxy-1-(1-hydroperoxy-2-methylcyclohexyl)peroxy-2-methylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one
SMILESCC(=O)CC(C)(OO)OOC(C)(CC(C)=O)OO.CC1CCCCC1(OO)OOC1(OO)CCCCC1C
InChIInChI=1S/C14H26O6.C10H18O8/c1-11-7-3-5-9-13(11,17-15)19-20-14(18-16)10-6-4-8-12(14)2;1-7(11)5-9(3,15-13)17-18-10(4,16-14)6-8(2)12/h11-12,15-16H,3-10H2,1-2H3;13-14H,5-6H2,1-4H3
InChIKeyCVADGWAUJLFMOP-UHFFFAOYSA-N
XLogP5.03
TPSA188.90 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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-hydroperoxy-1-(1-hydroperoxy-2-methylcyclohexyl)peroxy-2-methylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxy-1-(1-hydroperoxy-2-methylcyclohexyl)peroxy-2-methylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one?
The IUPAC name of 1-hydroperoxy-1-(1-hydroperoxy-2-methylcyclohexyl)peroxy-2-methylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one (CID 88759556) is 1-hydroperoxy-1-(1-hydroperoxy-2-methylcyclohexyl)peroxy-2-methylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one.
What is the SMILES notation for 1-hydroperoxy-1-(1-hydroperoxy-2-methylcyclohexyl)peroxy-2-methylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one?
The canonical SMILES for 1-hydroperoxy-1-(1-hydroperoxy-2-methylcyclohexyl)peroxy-2-methylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one is CC(=O)CC(C)(OO)OOC(C)(CC(C)=O)OO.CC1CCCCC1(OO)OOC1(OO)CCCCC1C.
What is the InChIKey of 1-hydroperoxy-1-(1-hydroperoxy-2-methylcyclohexyl)peroxy-2-methylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one?
The InChIKey is CVADGWAUJLFMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O6.C10H18O8/c1-11-7-3-5-9-13(11,17-15)19-20-14(18-16)10-6-4-8-12(14)2;1-7(11)5-9(3,15-13)17-18-10(4,16-14)6-8(2)12/h11-12,15-16H,3-10H2,1-2H3;13-14H,5-6H2,1-4H3.
What are the key properties of 1-hydroperoxy-1-(1-hydroperoxy-2-methylcyclohexyl)peroxy-2-methylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one?
1-hydroperoxy-1-(1-hydroperoxy-2-methylcyclohexyl)peroxy-2-methylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one has a molecular weight of 556.60 g/mol, XLogP of 5.03, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxy-1-(1-hydroperoxy-2-methylcyclohexyl)peroxy-2-methylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one is sourced from PubChem (CID 88759556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).