[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate

C19H24F12O4 — CID 58820946

IUPAC[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C1CCCC(C(OCOC)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H24F12O4/c1-4-10(2)13(32)35-15(18(26,27)28,19(29,30)31)12-7-5-6-11(8-12)14(16(20,21)22,17(23,24)25)34-9-33-3/h10-12H,4-9H2,1-3H3
InChIKeyCKAYPQJITWQRMU-UHFFFAOYSA-N
MW544.37 g/mol
LogP6.73
Rot. Bonds8

About [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate

[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate (PubChem CID 58820946) has the molecular formula C19H24F12O4 and a molecular weight of 544.37 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate
PubChem CID58820946
Molecular FormulaC19H24F12O4
Molecular Weight544.37 g/mol
Exact Mass544.15
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C1CCCC(C(OCOC)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H24F12O4/c1-4-10(2)13(32)35-15(18(26,27)28,19(29,30)31)12-7-5-6-11(8-12)14(16(20,21)22,17(23,24)25)34-9-33-3/h10-12H,4-9H2,1-3H3
InChIKeyCKAYPQJITWQRMU-UHFFFAOYSA-N
XLogP6.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.37
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate (CID 58820946) is [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate is CCC(C)C(=O)OC(C1CCCC(C(OCOC)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate?
The InChIKey is CKAYPQJITWQRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F12O4/c1-4-10(2)13(32)35-15(18(26,27)28,19(29,30)31)12-7-5-6-11(8-12)14(16(20,21)22,17(23,24)25)34-9-33-3/h10-12H,4-9H2,1-3H3.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate?
[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate has a molecular weight of 544.37 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate is sourced from PubChem (CID 58820946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).