2-[(3,4-diethyl-3-fluoro-1-methylcyclopentyl)oxymethoxy]-4-methyl-1-propan-2-ylcyclohexane

C21H39FO2 — CID 58205853

IUPAC2-[(3,4-diethyl-3-fluoro-1-methylcyclopentyl)oxymethoxy]-4-methyl-1-propan-2-ylcyclohexane
SMILESCCC1CC(C)(OCOC2CC(C)CCC2C(C)C)CC1(F)CC
InChIInChI=1S/C21H39FO2/c1-7-17-12-20(6,13-21(17,22)8-2)24-14-23-19-11-16(5)9-10-18(19)15(3)4/h15-19H,7-14H2,1-6H3
InChIKeyWUEFSQVTKNNXII-UHFFFAOYSA-N
MW342.54 g/mol
LogP6.13
Rot. Bonds7

About 2-[(3,4-diethyl-3-fluoro-1-methylcyclopentyl)oxymethoxy]-4-methyl-1-propan-2-ylcyclohexane

2-[(3,4-diethyl-3-fluoro-1-methylcyclopentyl)oxymethoxy]-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 58205853) has the molecular formula C21H39FO2 and a molecular weight of 342.54 g/mol. Its IUPAC name is 2-[(3,4-diethyl-3-fluoro-1-methylcyclopentyl)oxymethoxy]-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name2-[(3,4-diethyl-3-fluoro-1-methylcyclopentyl)oxymethoxy]-4-methyl-1-propan-2-ylcyclohexane
PubChem CID58205853
Molecular FormulaC21H39FO2
Molecular Weight342.54 g/mol
Exact Mass342.29
IUPAC Name2-[(3,4-diethyl-3-fluoro-1-methylcyclopentyl)oxymethoxy]-4-methyl-1-propan-2-ylcyclohexane
SMILESCCC1CC(C)(OCOC2CC(C)CCC2C(C)C)CC1(F)CC
InChIInChI=1S/C21H39FO2/c1-7-17-12-20(6,13-21(17,22)8-2)24-14-23-19-11-16(5)9-10-18(19)15(3)4/h15-19H,7-14H2,1-6H3
InChIKeyWUEFSQVTKNNXII-UHFFFAOYSA-N
XLogP6.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.54
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-diethyl-3-fluoro-1-methylcyclopentyl)oxymethoxy]-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of 2-[(3,4-diethyl-3-fluoro-1-methylcyclopentyl)oxymethoxy]-4-methyl-1-propan-2-ylcyclohexane (CID 58205853) is 2-[(3,4-diethyl-3-fluoro-1-methylcyclopentyl)oxymethoxy]-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for 2-[(3,4-diethyl-3-fluoro-1-methylcyclopentyl)oxymethoxy]-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for 2-[(3,4-diethyl-3-fluoro-1-methylcyclopentyl)oxymethoxy]-4-methyl-1-propan-2-ylcyclohexane is CCC1CC(C)(OCOC2CC(C)CCC2C(C)C)CC1(F)CC.
What is the InChIKey of 2-[(3,4-diethyl-3-fluoro-1-methylcyclopentyl)oxymethoxy]-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is WUEFSQVTKNNXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39FO2/c1-7-17-12-20(6,13-21(17,22)8-2)24-14-23-19-11-16(5)9-10-18(19)15(3)4/h15-19H,7-14H2,1-6H3.
What are the key properties of 2-[(3,4-diethyl-3-fluoro-1-methylcyclopentyl)oxymethoxy]-4-methyl-1-propan-2-ylcyclohexane?
2-[(3,4-diethyl-3-fluoro-1-methylcyclopentyl)oxymethoxy]-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 342.54 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-diethyl-3-fluoro-1-methylcyclopentyl)oxymethoxy]-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 58205853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).