cyclohexane;hydroxymethyl benzenecarboperoxoate

C22H28O8 — CID 88547213

IUPACcyclohexane;hydroxymethyl benzenecarboperoxoate
SMILESC1CCCCC1.O=C(OOCO)c1ccccc1.O=C(OOCO)c1ccccc1
InChIInChI=1S/2C8H8O4.C6H12/c2*9-6-11-12-8(10)7-4-2-1-3-5-7;1-2-4-6-5-3-1/h2*1-5,9H,6H2;1-6H2
InChIKeyDDJDPIYEVMNVDG-UHFFFAOYSA-N
MW420.46 g/mol
LogP3.79
Rot. Bonds6

About cyclohexane;hydroxymethyl benzenecarboperoxoate

cyclohexane;hydroxymethyl benzenecarboperoxoate (PubChem CID 88547213) has the molecular formula C22H28O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is cyclohexane;hydroxymethyl benzenecarboperoxoate.

Molecular Properties

Compound Namecyclohexane;hydroxymethyl benzenecarboperoxoate
PubChem CID88547213
Molecular FormulaC22H28O8
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Namecyclohexane;hydroxymethyl benzenecarboperoxoate
SMILESC1CCCCC1.O=C(OOCO)c1ccccc1.O=C(OOCO)c1ccccc1
InChIInChI=1S/2C8H8O4.C6H12/c2*9-6-11-12-8(10)7-4-2-1-3-5-7;1-2-4-6-5-3-1/h2*1-5,9H,6H2;1-6H2
InChIKeyDDJDPIYEVMNVDG-UHFFFAOYSA-N
XLogP3.79
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.79
H-Bond Donors ≤ 52
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'}

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Related Compounds

argon;benzoyl benzenecarboperoxoate
CID 161437596
CID 19766641
CID 19766641
benzoyl benzenecarboperoxoate;hydron
CID 20524010
oxiran-2-ylmethyl benzenecarboperoxoate
CID 154251538
potassium hydroxymethyl benzoate
CID 22993318
cyclohexyl benzenecarboperoxoate
CID 154097275
benzoyl benzenecarboperoxoate;trioxirane
CID 174834892
benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate
CID 87835991
(3-fluoroazetidin-3-yl)methyl benzenecarboperoxoate
CID 175921436
cerium;pentyl benzenecarboperoxoate
CID 159802548
1-benzoylperoxypropan-2-yl benzoate
CID 175513779
[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110

Frequently Asked Questions

What is the IUPAC name of cyclohexane;hydroxymethyl benzenecarboperoxoate?
The IUPAC name of cyclohexane;hydroxymethyl benzenecarboperoxoate (CID 88547213) is cyclohexane;hydroxymethyl benzenecarboperoxoate.
What is the SMILES notation for cyclohexane;hydroxymethyl benzenecarboperoxoate?
The canonical SMILES for cyclohexane;hydroxymethyl benzenecarboperoxoate is C1CCCCC1.O=C(OOCO)c1ccccc1.O=C(OOCO)c1ccccc1.
What is the InChIKey of cyclohexane;hydroxymethyl benzenecarboperoxoate?
The InChIKey is DDJDPIYEVMNVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H8O4.C6H12/c2*9-6-11-12-8(10)7-4-2-1-3-5-7;1-2-4-6-5-3-1/h2*1-5,9H,6H2;1-6H2.
What are the key properties of cyclohexane;hydroxymethyl benzenecarboperoxoate?
cyclohexane;hydroxymethyl benzenecarboperoxoate has a molecular weight of 420.46 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;hydroxymethyl benzenecarboperoxoate is sourced from PubChem (CID 88547213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).