[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate

C23H35F9O3 — CID 90840951

IUPAC[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate
SMILESCCC(C)(CC(C)(C)C)C(=O)OC1CC(C(C)(C)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C23H35F9O3/c1-8-19(7,12-17(2,3)4)16(33)35-15-10-13(18(5,6)21(24,25)26)9-14(11-15)20(34,22(27,28)29)23(30,31)32/h13-15,34H,8-12H2,1-7H3
InChIKeyODKXRSCTEDXCGK-UHFFFAOYSA-N
MW530.51 g/mol
LogP7.61
Rot. Bonds6

About [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate

[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate (PubChem CID 90840951) has the molecular formula C23H35F9O3 and a molecular weight of 530.51 g/mol. Its IUPAC name is [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate
PubChem CID90840951
Molecular FormulaC23H35F9O3
Molecular Weight530.51 g/mol
Exact Mass530.24
IUPAC Name[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate
SMILESCCC(C)(CC(C)(C)C)C(=O)OC1CC(C(C)(C)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C23H35F9O3/c1-8-19(7,12-17(2,3)4)16(33)35-15-10-13(18(5,6)21(24,25)26)9-14(11-15)20(34,22(27,28)29)23(30,31)32/h13-15,34H,8-12H2,1-7H3
InChIKeyODKXRSCTEDXCGK-UHFFFAOYSA-N
XLogP7.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.51
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate?
The IUPAC name of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate (CID 90840951) is [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate?
The canonical SMILES for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate is CCC(C)(CC(C)(C)C)C(=O)OC1CC(C(C)(C)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate?
The InChIKey is ODKXRSCTEDXCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F9O3/c1-8-19(7,12-17(2,3)4)16(33)35-15-10-13(18(5,6)21(24,25)26)9-14(11-15)20(34,22(27,28)29)23(30,31)32/h13-15,34H,8-12H2,1-7H3.
What are the key properties of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate?
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate has a molecular weight of 530.51 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 90840951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).