[5-cyclohexyl-4-ethyl-9-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]decan-5-yl]cyclohexane

C28H48F6O — CID 144560577

IUPAC[5-cyclohexyl-4-ethyl-9-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]decan-5-yl]cyclohexane
SMILESCCCC(CC)C(CCCC(C)OCC(C(F)(F)F)C(F)(F)F)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C28H48F6O/c1-4-13-22(5-2)26(23-15-8-6-9-16-23,24-17-10-7-11-18-24)19-12-14-21(3)35-20-25(27(29,30)31)28(32,33)34/h21-25H,4-20H2,1-3H3
InChIKeyGNXLBGYZHVRZMR-UHFFFAOYSA-N
MW514.68 g/mol
LogP10.28
Rot. Bonds13

About [5-cyclohexyl-4-ethyl-9-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]decan-5-yl]cyclohexane

[5-cyclohexyl-4-ethyl-9-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]decan-5-yl]cyclohexane (PubChem CID 144560577) has the molecular formula C28H48F6O and a molecular weight of 514.68 g/mol. Its IUPAC name is [5-cyclohexyl-4-ethyl-9-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]decan-5-yl]cyclohexane.

Molecular Properties

Compound Name[5-cyclohexyl-4-ethyl-9-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]decan-5-yl]cyclohexane
PubChem CID144560577
Molecular FormulaC28H48F6O
Molecular Weight514.68 g/mol
Exact Mass514.36
IUPAC Name[5-cyclohexyl-4-ethyl-9-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]decan-5-yl]cyclohexane
SMILESCCCC(CC)C(CCCC(C)OCC(C(F)(F)F)C(F)(F)F)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C28H48F6O/c1-4-13-22(5-2)26(23-15-8-6-9-16-23,24-17-10-7-11-18-24)19-12-14-21(3)35-20-25(27(29,30)31)28(32,33)34/h21-25H,4-20H2,1-3H3
InChIKeyGNXLBGYZHVRZMR-UHFFFAOYSA-N
XLogP10.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.68
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [5-cyclohexyl-4-ethyl-9-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]decan-5-yl]cyclohexane?
The IUPAC name of [5-cyclohexyl-4-ethyl-9-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]decan-5-yl]cyclohexane (CID 144560577) is [5-cyclohexyl-4-ethyl-9-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]decan-5-yl]cyclohexane.
What is the SMILES notation for [5-cyclohexyl-4-ethyl-9-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]decan-5-yl]cyclohexane?
The canonical SMILES for [5-cyclohexyl-4-ethyl-9-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]decan-5-yl]cyclohexane is CCCC(CC)C(CCCC(C)OCC(C(F)(F)F)C(F)(F)F)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of [5-cyclohexyl-4-ethyl-9-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]decan-5-yl]cyclohexane?
The InChIKey is GNXLBGYZHVRZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48F6O/c1-4-13-22(5-2)26(23-15-8-6-9-16-23,24-17-10-7-11-18-24)19-12-14-21(3)35-20-25(27(29,30)31)28(32,33)34/h21-25H,4-20H2,1-3H3.
What are the key properties of [5-cyclohexyl-4-ethyl-9-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]decan-5-yl]cyclohexane?
[5-cyclohexyl-4-ethyl-9-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]decan-5-yl]cyclohexane has a molecular weight of 514.68 g/mol, XLogP of 10.28, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclohexyl-4-ethyl-9-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]decan-5-yl]cyclohexane is sourced from PubChem (CID 144560577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).