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

C20H37FO2 — CID 22089348

IUPAC1-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluoro-4-pentylcyclohexane
SMILESCCCCCC1CCC(C(OO)C2CCC(CC)CC2)C(F)C1
InChIInChI=1S/C20H37FO2/c1-3-5-6-7-16-10-13-18(19(21)14-16)20(23-22)17-11-8-15(4-2)9-12-17/h15-20,22H,3-14H2,1-2H3
InChIKeyDKIWCEOYZKBXGT-UHFFFAOYSA-N
MW328.51 g/mol
LogP6.40
Rot. Bonds8

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

1-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluoro-4-pentylcyclohexane (PubChem CID 22089348) has the molecular formula C20H37FO2 and a molecular weight of 328.51 g/mol. Its IUPAC name is 1-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluoro-4-pentylcyclohexane.

Molecular Properties

Compound Name1-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluoro-4-pentylcyclohexane
PubChem CID22089348
Molecular FormulaC20H37FO2
Molecular Weight328.51 g/mol
Exact Mass328.28
IUPAC Name1-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluoro-4-pentylcyclohexane
SMILESCCCCCC1CCC(C(OO)C2CCC(CC)CC2)C(F)C1
InChIInChI=1S/C20H37FO2/c1-3-5-6-7-16-10-13-18(19(21)14-16)20(23-22)17-11-8-15(4-2)9-12-17/h15-20,22H,3-14H2,1-2H3
InChIKeyDKIWCEOYZKBXGT-UHFFFAOYSA-N
XLogP6.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.51
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pentylcyclohexane?
The IUPAC name of 1-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluoro-4-pentylcyclohexane (CID 22089348) is 1-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluoro-4-pentylcyclohexane.
What is the SMILES notation for 1-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluoro-4-pentylcyclohexane?
The canonical SMILES for 1-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluoro-4-pentylcyclohexane is CCCCCC1CCC(C(OO)C2CCC(CC)CC2)C(F)C1.
What is the InChIKey of 1-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluoro-4-pentylcyclohexane?
The InChIKey is DKIWCEOYZKBXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37FO2/c1-3-5-6-7-16-10-13-18(19(21)14-16)20(23-22)17-11-8-15(4-2)9-12-17/h15-20,22H,3-14H2,1-2H3.
What are the key properties of 1-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluoro-4-pentylcyclohexane?
1-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluoro-4-pentylcyclohexane has a molecular weight of 328.51 g/mol, XLogP of 6.40, 8 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-pentylcyclohexane is sourced from PubChem (CID 22089348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).