1-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluoro-4-propylcyclohexane

C18H33FO2 — CID 22089350

IUPAC1-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluoro-4-propylcyclohexane
SMILESCCCC1CCC(C(OO)C2CCC(CC)CC2)C(F)C1
InChIInChI=1S/C18H33FO2/c1-3-5-14-8-11-16(17(19)12-14)18(21-20)15-9-6-13(4-2)7-10-15/h13-18,20H,3-12H2,1-2H3
InChIKeyQFEJZGKAKINZEF-UHFFFAOYSA-N
MW300.46 g/mol
LogP5.62
Rot. Bonds6

About 1-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluoro-4-propylcyclohexane

1-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluoro-4-propylcyclohexane (PubChem CID 22089350) has the molecular formula C18H33FO2 and a molecular weight of 300.46 g/mol. Its IUPAC name is 1-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluoro-4-propylcyclohexane.

Molecular Properties

Compound Name1-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluoro-4-propylcyclohexane
PubChem CID22089350
Molecular FormulaC18H33FO2
Molecular Weight300.46 g/mol
Exact Mass300.25
IUPAC Name1-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluoro-4-propylcyclohexane
SMILESCCCC1CCC(C(OO)C2CCC(CC)CC2)C(F)C1
InChIInChI=1S/C18H33FO2/c1-3-5-14-8-11-16(17(19)12-14)18(21-20)15-9-6-13(4-2)7-10-15/h13-18,20H,3-12H2,1-2H3
InChIKeyQFEJZGKAKINZEF-UHFFFAOYSA-N
XLogP5.62
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.46
LogP ≤ 55.62
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-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluoro-4-propylcyclohexane?
The IUPAC name of 1-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluoro-4-propylcyclohexane (CID 22089350) is 1-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluoro-4-propylcyclohexane.
What is the SMILES notation for 1-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluoro-4-propylcyclohexane?
The canonical SMILES for 1-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluoro-4-propylcyclohexane is CCCC1CCC(C(OO)C2CCC(CC)CC2)C(F)C1.
What is the InChIKey of 1-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluoro-4-propylcyclohexane?
The InChIKey is QFEJZGKAKINZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33FO2/c1-3-5-14-8-11-16(17(19)12-14)18(21-20)15-9-6-13(4-2)7-10-15/h13-18,20H,3-12H2,1-2H3.
What are the key properties of 1-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluoro-4-propylcyclohexane?
1-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluoro-4-propylcyclohexane has a molecular weight of 300.46 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluoro-4-propylcyclohexane is sourced from PubChem (CID 22089350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).