9-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane

C25H36F6O2 — CID 20743948

IUPAC9-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCC1C(C)C2CC1C1C3CC(C21)C(C(OCOCC1CCCCC1)(C(F)(F)F)C(F)(F)F)C3
InChIInChI=1S/C25H36F6O2/c1-13-14(2)18-10-17(13)21-16-8-19(22(18)21)20(9-16)23(24(26,27)28,25(29,30)31)33-12-32-11-15-6-4-3-5-7-15/h13-22H,3-12H2,1-2H3
InChIKeyAOZVMXHPLBGMHC-UHFFFAOYSA-N
MW482.55 g/mol
LogP7.23
Rot. Bonds6

About 9-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane

9-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 20743948) has the molecular formula C25H36F6O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 9-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

Compound Name9-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
PubChem CID20743948
Molecular FormulaC25H36F6O2
Molecular Weight482.55 g/mol
Exact Mass482.26
IUPAC Name9-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCC1C(C)C2CC1C1C3CC(C21)C(C(OCOCC1CCCCC1)(C(F)(F)F)C(F)(F)F)C3
InChIInChI=1S/C25H36F6O2/c1-13-14(2)18-10-17(13)21-16-8-19(22(18)21)20(9-16)23(24(26,27)28,25(29,30)31)33-12-32-11-15-6-4-3-5-7-15/h13-22H,3-12H2,1-2H3
InChIKeyAOZVMXHPLBGMHC-UHFFFAOYSA-N
XLogP7.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.55
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
The IUPAC name of 9-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane (CID 20743948) is 9-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane.
What is the SMILES notation for 9-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
The canonical SMILES for 9-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane is CC1C(C)C2CC1C1C3CC(C21)C(C(OCOCC1CCCCC1)(C(F)(F)F)C(F)(F)F)C3.
What is the InChIKey of 9-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
The InChIKey is AOZVMXHPLBGMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F6O2/c1-13-14(2)18-10-17(13)21-16-8-19(22(18)21)20(9-16)23(24(26,27)28,25(29,30)31)33-12-32-11-15-6-4-3-5-7-15/h13-22H,3-12H2,1-2H3.
What are the key properties of 9-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
9-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 482.55 g/mol, XLogP of 7.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 20743948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).