2-[5,5-dichloro-1-ethoxy-2-(ethoxymethyl)-5-fluoropentan-2-yl]-4-methyl-1-propan-2-ylcyclohexane

C20H37Cl2FO2 — CID 174162290

IUPAC2-[5,5-dichloro-1-ethoxy-2-(ethoxymethyl)-5-fluoropentan-2-yl]-4-methyl-1-propan-2-ylcyclohexane
SMILESCCOCC(CCC(F)(Cl)Cl)(COCC)C1CC(C)CCC1C(C)C
InChIInChI=1S/C20H37Cl2FO2/c1-6-24-13-19(14-25-7-2,10-11-20(21,22)23)18-12-16(5)8-9-17(18)15(3)4/h15-18H,6-14H2,1-5H3
InChIKeyYWYKGGQTJPRATE-UHFFFAOYSA-N
MW399.42 g/mol
LogP6.64
Rot. Bonds11

About 2-[5,5-dichloro-1-ethoxy-2-(ethoxymethyl)-5-fluoropentan-2-yl]-4-methyl-1-propan-2-ylcyclohexane

2-[5,5-dichloro-1-ethoxy-2-(ethoxymethyl)-5-fluoropentan-2-yl]-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 174162290) has the molecular formula C20H37Cl2FO2 and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-[5,5-dichloro-1-ethoxy-2-(ethoxymethyl)-5-fluoropentan-2-yl]-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name2-[5,5-dichloro-1-ethoxy-2-(ethoxymethyl)-5-fluoropentan-2-yl]-4-methyl-1-propan-2-ylcyclohexane
PubChem CID174162290
Molecular FormulaC20H37Cl2FO2
Molecular Weight399.42 g/mol
Exact Mass398.22
IUPAC Name2-[5,5-dichloro-1-ethoxy-2-(ethoxymethyl)-5-fluoropentan-2-yl]-4-methyl-1-propan-2-ylcyclohexane
SMILESCCOCC(CCC(F)(Cl)Cl)(COCC)C1CC(C)CCC1C(C)C
InChIInChI=1S/C20H37Cl2FO2/c1-6-24-13-19(14-25-7-2,10-11-20(21,22)23)18-12-16(5)8-9-17(18)15(3)4/h15-18H,6-14H2,1-5H3
InChIKeyYWYKGGQTJPRATE-UHFFFAOYSA-N
XLogP6.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5,5-dichloro-1-ethoxy-2-(ethoxymethyl)-5-fluoropentan-2-yl]-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of 2-[5,5-dichloro-1-ethoxy-2-(ethoxymethyl)-5-fluoropentan-2-yl]-4-methyl-1-propan-2-ylcyclohexane (CID 174162290) is 2-[5,5-dichloro-1-ethoxy-2-(ethoxymethyl)-5-fluoropentan-2-yl]-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for 2-[5,5-dichloro-1-ethoxy-2-(ethoxymethyl)-5-fluoropentan-2-yl]-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for 2-[5,5-dichloro-1-ethoxy-2-(ethoxymethyl)-5-fluoropentan-2-yl]-4-methyl-1-propan-2-ylcyclohexane is CCOCC(CCC(F)(Cl)Cl)(COCC)C1CC(C)CCC1C(C)C.
What is the InChIKey of 2-[5,5-dichloro-1-ethoxy-2-(ethoxymethyl)-5-fluoropentan-2-yl]-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is YWYKGGQTJPRATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37Cl2FO2/c1-6-24-13-19(14-25-7-2,10-11-20(21,22)23)18-12-16(5)8-9-17(18)15(3)4/h15-18H,6-14H2,1-5H3.
What are the key properties of 2-[5,5-dichloro-1-ethoxy-2-(ethoxymethyl)-5-fluoropentan-2-yl]-4-methyl-1-propan-2-ylcyclohexane?
2-[5,5-dichloro-1-ethoxy-2-(ethoxymethyl)-5-fluoropentan-2-yl]-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 399.42 g/mol, XLogP of 6.64, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-dichloro-1-ethoxy-2-(ethoxymethyl)-5-fluoropentan-2-yl]-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 174162290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).