4-(4-acetyloxycyclohexyl)oxycarbonylcyclohexane-1-carboperoxoic acid

C16H24O7 — CID 146645408

IUPAC4-(4-acetyloxycyclohexyl)oxycarbonylcyclohexane-1-carboperoxoic acid
SMILESCC(=O)OC1CCC(OC(=O)C2CCC(C(=O)OO)CC2)CC1
InChIInChI=1S/C16H24O7/c1-10(17)21-13-6-8-14(9-7-13)22-15(18)11-2-4-12(5-3-11)16(19)23-20/h11-14,20H,2-9H2,1H3
InChIKeyGTHOFLIKGDVIFY-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.23
Rot. Bonds4

About 4-(4-acetyloxycyclohexyl)oxycarbonylcyclohexane-1-carboperoxoic acid

4-(4-acetyloxycyclohexyl)oxycarbonylcyclohexane-1-carboperoxoic acid (PubChem CID 146645408) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is 4-(4-acetyloxycyclohexyl)oxycarbonylcyclohexane-1-carboperoxoic acid.

Molecular Properties

Compound Name4-(4-acetyloxycyclohexyl)oxycarbonylcyclohexane-1-carboperoxoic acid
PubChem CID146645408
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name4-(4-acetyloxycyclohexyl)oxycarbonylcyclohexane-1-carboperoxoic acid
SMILESCC(=O)OC1CCC(OC(=O)C2CCC(C(=O)OO)CC2)CC1
InChIInChI=1S/C16H24O7/c1-10(17)21-13-6-8-14(9-7-13)22-15(18)11-2-4-12(5-3-11)16(19)23-20/h11-14,20H,2-9H2,1H3
InChIKeyGTHOFLIKGDVIFY-UHFFFAOYSA-N
XLogP2.23
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

cyclopropyl cyclopropanecarboxylate
CID 54407874
cyclopentyl cyclopropanecarboxylate;ethane
CID 145397481
[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate
CID 20730861
(4-ethoxycyclohexyl) 4-methoxycyclohexane-1-carboxylate
CID 145123697
[4-(cyclohexanecarbonyloxy)cyclohexyl] cyclohexanecarboxylate
CID 118132173
(6-acetyloxycyclodecyl) acetate
CID 539578
(4-methylcyclohexyl) 4-(cyclohexanecarbonyloxy)cyclohexane-1-carboxylate
CID 58650724
cycloheptadecyl acetate
CID 57215828
cyclopropyl oxane-4-carboxylate
CID 23131614
(4-carbonochloridoyloxycyclohexyl) acetate;(4-hydroxycyclohexyl) acetate
CID 161130636
cyclooctyl cyclooctanecarboxylate
CID 57160377
azane;cyclohexyl acetate
CID 174554221

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyloxycyclohexyl)oxycarbonylcyclohexane-1-carboperoxoic acid?
The IUPAC name of 4-(4-acetyloxycyclohexyl)oxycarbonylcyclohexane-1-carboperoxoic acid (CID 146645408) is 4-(4-acetyloxycyclohexyl)oxycarbonylcyclohexane-1-carboperoxoic acid.
What is the SMILES notation for 4-(4-acetyloxycyclohexyl)oxycarbonylcyclohexane-1-carboperoxoic acid?
The canonical SMILES for 4-(4-acetyloxycyclohexyl)oxycarbonylcyclohexane-1-carboperoxoic acid is CC(=O)OC1CCC(OC(=O)C2CCC(C(=O)OO)CC2)CC1.
What is the InChIKey of 4-(4-acetyloxycyclohexyl)oxycarbonylcyclohexane-1-carboperoxoic acid?
The InChIKey is GTHOFLIKGDVIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O7/c1-10(17)21-13-6-8-14(9-7-13)22-15(18)11-2-4-12(5-3-11)16(19)23-20/h11-14,20H,2-9H2,1H3.
What are the key properties of 4-(4-acetyloxycyclohexyl)oxycarbonylcyclohexane-1-carboperoxoic acid?
4-(4-acetyloxycyclohexyl)oxycarbonylcyclohexane-1-carboperoxoic acid has a molecular weight of 328.36 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyloxycyclohexyl)oxycarbonylcyclohexane-1-carboperoxoic acid is sourced from PubChem (CID 146645408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).