2-(4-fluorocyclohexyl)-5-heptoxy-1,3-dioxane

C17H31FO3 — CID 70492711

IUPAC2-(4-fluorocyclohexyl)-5-heptoxy-1,3-dioxane
SMILESCCCCCCCOC1COC(C2CCC(F)CC2)OC1
InChIInChI=1S/C17H31FO3/c1-2-3-4-5-6-11-19-16-12-20-17(21-13-16)14-7-9-15(18)10-8-14/h14-17H,2-13H2,1H3
InChIKeyZHDNASLDKBBUMW-UHFFFAOYSA-N
MW302.43 g/mol
LogP4.24
Rot. Bonds8

About 2-(4-fluorocyclohexyl)-5-heptoxy-1,3-dioxane

2-(4-fluorocyclohexyl)-5-heptoxy-1,3-dioxane (PubChem CID 70492711) has the molecular formula C17H31FO3 and a molecular weight of 302.43 g/mol. Its IUPAC name is 2-(4-fluorocyclohexyl)-5-heptoxy-1,3-dioxane.

Molecular Properties

Compound Name2-(4-fluorocyclohexyl)-5-heptoxy-1,3-dioxane
PubChem CID70492711
Molecular FormulaC17H31FO3
Molecular Weight302.43 g/mol
Exact Mass302.23
IUPAC Name2-(4-fluorocyclohexyl)-5-heptoxy-1,3-dioxane
SMILESCCCCCCCOC1COC(C2CCC(F)CC2)OC1
InChIInChI=1S/C17H31FO3/c1-2-3-4-5-6-11-19-16-12-20-17(21-13-16)14-7-9-15(18)10-8-14/h14-17H,2-13H2,1H3
InChIKeyZHDNASLDKBBUMW-UHFFFAOYSA-N
XLogP4.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorocyclohexyl)-5-heptoxy-1,3-dioxane?
The IUPAC name of 2-(4-fluorocyclohexyl)-5-heptoxy-1,3-dioxane (CID 70492711) is 2-(4-fluorocyclohexyl)-5-heptoxy-1,3-dioxane.
What is the SMILES notation for 2-(4-fluorocyclohexyl)-5-heptoxy-1,3-dioxane?
The canonical SMILES for 2-(4-fluorocyclohexyl)-5-heptoxy-1,3-dioxane is CCCCCCCOC1COC(C2CCC(F)CC2)OC1.
What is the InChIKey of 2-(4-fluorocyclohexyl)-5-heptoxy-1,3-dioxane?
The InChIKey is ZHDNASLDKBBUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31FO3/c1-2-3-4-5-6-11-19-16-12-20-17(21-13-16)14-7-9-15(18)10-8-14/h14-17H,2-13H2,1H3.
What are the key properties of 2-(4-fluorocyclohexyl)-5-heptoxy-1,3-dioxane?
2-(4-fluorocyclohexyl)-5-heptoxy-1,3-dioxane has a molecular weight of 302.43 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorocyclohexyl)-5-heptoxy-1,3-dioxane is sourced from PubChem (CID 70492711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).