1-ethyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane

C17H31FO2 — CID 22089368

IUPAC1-ethyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane
SMILESCCC1CCC(C(OO)C2CCC(CC)C(F)C2)CC1
InChIInChI=1S/C17H31FO2/c1-3-12-5-7-14(8-6-12)17(20-19)15-10-9-13(4-2)16(18)11-15/h12-17,19H,3-11H2,1-2H3
InChIKeyKXADSMRBPOYDOF-UHFFFAOYSA-N
MW286.43 g/mol
LogP5.23
Rot. Bonds5

About 1-ethyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane

1-ethyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane (PubChem CID 22089368) has the molecular formula C17H31FO2 and a molecular weight of 286.43 g/mol. Its IUPAC name is 1-ethyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane.

Molecular Properties

Compound Name1-ethyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane
PubChem CID22089368
Molecular FormulaC17H31FO2
Molecular Weight286.43 g/mol
Exact Mass286.23
IUPAC Name1-ethyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane
SMILESCCC1CCC(C(OO)C2CCC(CC)C(F)C2)CC1
InChIInChI=1S/C17H31FO2/c1-3-12-5-7-14(8-6-12)17(20-19)15-10-9-13(4-2)16(18)11-15/h12-17,19H,3-11H2,1-2H3
InChIKeyKXADSMRBPOYDOF-UHFFFAOYSA-N
XLogP5.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.43
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane?
The IUPAC name of 1-ethyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane (CID 22089368) is 1-ethyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane.
What is the SMILES notation for 1-ethyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane?
The canonical SMILES for 1-ethyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane is CCC1CCC(C(OO)C2CCC(CC)C(F)C2)CC1.
What is the InChIKey of 1-ethyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane?
The InChIKey is KXADSMRBPOYDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31FO2/c1-3-12-5-7-14(8-6-12)17(20-19)15-10-9-13(4-2)16(18)11-15/h12-17,19H,3-11H2,1-2H3.
What are the key properties of 1-ethyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane?
1-ethyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane has a molecular weight of 286.43 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane is sourced from PubChem (CID 22089368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).