3-(6-fluoro-6-methylheptyl)-2-[3-(6-fluoro-6-methylheptyl)oxan-2-yl]oxyoxane

C26H48F2O3 — CID 54358287

IUPAC3-(6-fluoro-6-methylheptyl)-2-[3-(6-fluoro-6-methylheptyl)oxan-2-yl]oxyoxane
SMILESCC(C)(F)CCCCCC1CCCOC1OC1OCCCC1CCCCCC(C)(C)F
InChIInChI=1S/C26H48F2O3/c1-25(2,27)17-9-5-7-13-21-15-11-19-29-23(21)31-24-22(16-12-20-30-24)14-8-6-10-18-26(3,4)28/h21-24H,5-20H2,1-4H3
InChIKeyUKRBIJRMDXOEOG-UHFFFAOYSA-N
MW446.66 g/mol
LogP7.91
Rot. Bonds14

About 3-(6-fluoro-6-methylheptyl)-2-[3-(6-fluoro-6-methylheptyl)oxan-2-yl]oxyoxane

3-(6-fluoro-6-methylheptyl)-2-[3-(6-fluoro-6-methylheptyl)oxan-2-yl]oxyoxane (PubChem CID 54358287) has the molecular formula C26H48F2O3 and a molecular weight of 446.66 g/mol. Its IUPAC name is 3-(6-fluoro-6-methylheptyl)-2-[3-(6-fluoro-6-methylheptyl)oxan-2-yl]oxyoxane.

Molecular Properties

Compound Name3-(6-fluoro-6-methylheptyl)-2-[3-(6-fluoro-6-methylheptyl)oxan-2-yl]oxyoxane
PubChem CID54358287
Molecular FormulaC26H48F2O3
Molecular Weight446.66 g/mol
Exact Mass446.36
IUPAC Name3-(6-fluoro-6-methylheptyl)-2-[3-(6-fluoro-6-methylheptyl)oxan-2-yl]oxyoxane
SMILESCC(C)(F)CCCCCC1CCCOC1OC1OCCCC1CCCCCC(C)(C)F
InChIInChI=1S/C26H48F2O3/c1-25(2,27)17-9-5-7-13-21-15-11-19-29-23(21)31-24-22(16-12-20-30-24)14-8-6-10-18-26(3,4)28/h21-24H,5-20H2,1-4H3
InChIKeyUKRBIJRMDXOEOG-UHFFFAOYSA-N
XLogP7.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 57.91
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 3-(6-fluoro-6-methylheptyl)-2-[3-(6-fluoro-6-methylheptyl)oxan-2-yl]oxyoxane?
The IUPAC name of 3-(6-fluoro-6-methylheptyl)-2-[3-(6-fluoro-6-methylheptyl)oxan-2-yl]oxyoxane (CID 54358287) is 3-(6-fluoro-6-methylheptyl)-2-[3-(6-fluoro-6-methylheptyl)oxan-2-yl]oxyoxane.
What is the SMILES notation for 3-(6-fluoro-6-methylheptyl)-2-[3-(6-fluoro-6-methylheptyl)oxan-2-yl]oxyoxane?
The canonical SMILES for 3-(6-fluoro-6-methylheptyl)-2-[3-(6-fluoro-6-methylheptyl)oxan-2-yl]oxyoxane is CC(C)(F)CCCCCC1CCCOC1OC1OCCCC1CCCCCC(C)(C)F.
What is the InChIKey of 3-(6-fluoro-6-methylheptyl)-2-[3-(6-fluoro-6-methylheptyl)oxan-2-yl]oxyoxane?
The InChIKey is UKRBIJRMDXOEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48F2O3/c1-25(2,27)17-9-5-7-13-21-15-11-19-29-23(21)31-24-22(16-12-20-30-24)14-8-6-10-18-26(3,4)28/h21-24H,5-20H2,1-4H3.
What are the key properties of 3-(6-fluoro-6-methylheptyl)-2-[3-(6-fluoro-6-methylheptyl)oxan-2-yl]oxyoxane?
3-(6-fluoro-6-methylheptyl)-2-[3-(6-fluoro-6-methylheptyl)oxan-2-yl]oxyoxane has a molecular weight of 446.66 g/mol, XLogP of 7.91, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-6-methylheptyl)-2-[3-(6-fluoro-6-methylheptyl)oxan-2-yl]oxyoxane is sourced from PubChem (CID 54358287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).