(1-benzoylperoxycarbonylcyclohexyl) propanoate

C17H20O6 — CID 151704355

IUPAC(1-benzoylperoxycarbonylcyclohexyl) propanoate
SMILESCCC(=O)OC1(C(=O)OOC(=O)c2ccccc2)CCCCC1
InChIInChI=1S/C17H20O6/c1-2-14(18)21-17(11-7-4-8-12-17)16(20)23-22-15(19)13-9-5-3-6-10-13/h3,5-6,9-10H,2,4,7-8,11-12H2,1H3
InChIKeyRFGMYLFQZCGJCY-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.96
Rot. Bonds4

About (1-benzoylperoxycarbonylcyclohexyl) propanoate

(1-benzoylperoxycarbonylcyclohexyl) propanoate (PubChem CID 151704355) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is (1-benzoylperoxycarbonylcyclohexyl) propanoate.

Molecular Properties

Compound Name(1-benzoylperoxycarbonylcyclohexyl) propanoate
PubChem CID151704355
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name(1-benzoylperoxycarbonylcyclohexyl) propanoate
SMILESCCC(=O)OC1(C(=O)OOC(=O)c2ccccc2)CCCCC1
InChIInChI=1S/C17H20O6/c1-2-14(18)21-17(11-7-4-8-12-17)16(20)23-22-15(19)13-9-5-3-6-10-13/h3,5-6,9-10H,2,4,7-8,11-12H2,1H3
InChIKeyRFGMYLFQZCGJCY-UHFFFAOYSA-N
XLogP2.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(1-carbonochloridoylcyclopentyl) benzoate
CID 125471954
(1-methylcyclohexyl)oxy benzenecarboperoxoate
CID 88511875
CID 19766641
CID 19766641
argon;benzoyl benzenecarboperoxoate
CID 161437596
benzoyl benzenecarboperoxoate;hydron
CID 20524010
bis(1-ethylcyclohexyl) benzene-1,4-dicarboxylate
CID 70018713
(1-cyclohexylcyclohexyl) benzoate
CID 54286012
cyclohexane;hydroxymethyl benzenecarboperoxoate
CID 88547213
1-(1-phenylcyclopentyl)propan-1-one
CID 63080096
benzoyl benzenecarboperoxoate;1-phenylethanone
CID 158043567
benzoyl benzenecarboperoxoate;trioxirane
CID 174834892
1-benzoyloxycyclopropane-1-carboxylic acid
CID 170565634

Frequently Asked Questions

What is the IUPAC name of (1-benzoylperoxycarbonylcyclohexyl) propanoate?
The IUPAC name of (1-benzoylperoxycarbonylcyclohexyl) propanoate (CID 151704355) is (1-benzoylperoxycarbonylcyclohexyl) propanoate.
What is the SMILES notation for (1-benzoylperoxycarbonylcyclohexyl) propanoate?
The canonical SMILES for (1-benzoylperoxycarbonylcyclohexyl) propanoate is CCC(=O)OC1(C(=O)OOC(=O)c2ccccc2)CCCCC1.
What is the InChIKey of (1-benzoylperoxycarbonylcyclohexyl) propanoate?
The InChIKey is RFGMYLFQZCGJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6/c1-2-14(18)21-17(11-7-4-8-12-17)16(20)23-22-15(19)13-9-5-3-6-10-13/h3,5-6,9-10H,2,4,7-8,11-12H2,1H3.
What are the key properties of (1-benzoylperoxycarbonylcyclohexyl) propanoate?
(1-benzoylperoxycarbonylcyclohexyl) propanoate has a molecular weight of 320.34 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzoylperoxycarbonylcyclohexyl) propanoate is sourced from PubChem (CID 151704355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).