1-butan-2-yl-3,5-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane

C32H48F12O4 — CID 58820955

IUPAC1-butan-2-yl-3,5-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
SMILESCCC(C)C1CC(C(OCOCC2CCCCC2)(C(F)(F)F)C(F)(F)F)CC(C(OCOCC2CCCCC2)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C32H48F12O4/c1-3-21(2)24-14-25(27(29(33,34)35,30(36,37)38)47-19-45-17-22-10-6-4-7-11-22)16-26(15-24)28(31(39,40)41,32(42,43)44)48-20-46-18-23-12-8-5-9-13-23/h21-26H,3-20H2,1-2H3
InChIKeyVCVGOUJVKJDLHA-UHFFFAOYSA-N
MW724.71 g/mol
LogP10.93
Rot. Bonds14

About 1-butan-2-yl-3,5-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane

1-butan-2-yl-3,5-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane (PubChem CID 58820955) has the molecular formula C32H48F12O4 and a molecular weight of 724.71 g/mol. Its IUPAC name is 1-butan-2-yl-3,5-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane.

Molecular Properties

Compound Name1-butan-2-yl-3,5-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
PubChem CID58820955
Molecular FormulaC32H48F12O4
Molecular Weight724.71 g/mol
Exact Mass724.34
IUPAC Name1-butan-2-yl-3,5-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
SMILESCCC(C)C1CC(C(OCOCC2CCCCC2)(C(F)(F)F)C(F)(F)F)CC(C(OCOCC2CCCCC2)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C32H48F12O4/c1-3-21(2)24-14-25(27(29(33,34)35,30(36,37)38)47-19-45-17-22-10-6-4-7-11-22)16-26(15-24)28(31(39,40)41,32(42,43)44)48-20-46-18-23-12-8-5-9-13-23/h21-26H,3-20H2,1-2H3
InChIKeyVCVGOUJVKJDLHA-UHFFFAOYSA-N
XLogP10.93
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.71
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-butan-2-yl-3,5-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane?
The IUPAC name of 1-butan-2-yl-3,5-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane (CID 58820955) is 1-butan-2-yl-3,5-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane.
What is the SMILES notation for 1-butan-2-yl-3,5-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane?
The canonical SMILES for 1-butan-2-yl-3,5-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane is CCC(C)C1CC(C(OCOCC2CCCCC2)(C(F)(F)F)C(F)(F)F)CC(C(OCOCC2CCCCC2)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 1-butan-2-yl-3,5-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane?
The InChIKey is VCVGOUJVKJDLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48F12O4/c1-3-21(2)24-14-25(27(29(33,34)35,30(36,37)38)47-19-45-17-22-10-6-4-7-11-22)16-26(15-24)28(31(39,40)41,32(42,43)44)48-20-46-18-23-12-8-5-9-13-23/h21-26H,3-20H2,1-2H3.
What are the key properties of 1-butan-2-yl-3,5-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane?
1-butan-2-yl-3,5-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane has a molecular weight of 724.71 g/mol, XLogP of 10.93, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3,5-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane is sourced from PubChem (CID 58820955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).