7-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 4-[2,2-dimethylpropanoyl(propan-2-yl)carbamoyl]-6-ethyl-2,2,4-trimethylheptanedioate

C37H66F3NO7 — CID 134463346

IUPAC7-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 4-[2,2-dimethylpropanoyl(propan-2-yl)carbamoyl]-6-ethyl-2,2,4-trimethylheptanedioate
SMILESCCC(CC(C)(CC(C)(C)C(=O)OC(C)(C)C(C)(C)C)C(=O)N(C(=O)C(C)(C)C)C(C)C)C(=O)OC(CC(C)C)CC(C)(O)C(F)(F)F
InChIInChI=1S/C37H66F3NO7/c1-18-25(27(42)47-26(19-23(2)3)21-36(17,46)37(38,39)40)20-35(16,29(44)41(24(4)5)28(43)31(6,7)8)22-33(12,13)30(45)48-34(14,15)32(9,10)11/h23-26,46H,18-22H2,1-17H3
InChIKeyQHESIRXQUCUMBN-UHFFFAOYSA-N
MW693.93 g/mol
LogP8.66
Rot. Bonds15

About 7-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 4-[2,2-dimethylpropanoyl(propan-2-yl)carbamoyl]-6-ethyl-2,2,4-trimethylheptanedioate

7-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 4-[2,2-dimethylpropanoyl(propan-2-yl)carbamoyl]-6-ethyl-2,2,4-trimethylheptanedioate (PubChem CID 134463346) has the molecular formula C37H66F3NO7 and a molecular weight of 693.93 g/mol. Its IUPAC name is 7-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 4-[2,2-dimethylpropanoyl(propan-2-yl)carbamoyl]-6-ethyl-2,2,4-trimethylheptanedioate.

Molecular Properties

Compound Name7-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 4-[2,2-dimethylpropanoyl(propan-2-yl)carbamoyl]-6-ethyl-2,2,4-trimethylheptanedioate
PubChem CID134463346
Molecular FormulaC37H66F3NO7
Molecular Weight693.93 g/mol
Exact Mass693.48
IUPAC Name7-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 4-[2,2-dimethylpropanoyl(propan-2-yl)carbamoyl]-6-ethyl-2,2,4-trimethylheptanedioate
SMILESCCC(CC(C)(CC(C)(C)C(=O)OC(C)(C)C(C)(C)C)C(=O)N(C(=O)C(C)(C)C)C(C)C)C(=O)OC(CC(C)C)CC(C)(O)C(F)(F)F
InChIInChI=1S/C37H66F3NO7/c1-18-25(27(42)47-26(19-23(2)3)21-36(17,46)37(38,39)40)20-35(16,29(44)41(24(4)5)28(43)31(6,7)8)22-33(12,13)30(45)48-34(14,15)32(9,10)11/h23-26,46H,18-22H2,1-17H3
InChIKeyQHESIRXQUCUMBN-UHFFFAOYSA-N
XLogP8.66
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.93
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 4-[2,2-dimethylpropanoyl(propan-2-yl)carbamoyl]-6-ethyl-2,2,4-trimethylheptanedioate with MolForge

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Related Compounds

3-O-[1-[(4-methylbenzoyl)-propan-2-ylamino]-1-oxopropan-2-yl] 5-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 1-fluoro-1,3-dimethylheptane-1,3,5-tricarboxylate
CID 134463350
bis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 158930773
1-O-(1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-2,4,6-trimethyl-4-[(4-methylbenzoyl)-propan-2-ylcarbamoyl]heptanedioate
CID 134463360
41-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O,19-O,21-O,23-O,25-O,27-O,29-O,31-O,33-O,35-O,37-O,39-O-icosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylate
CID 146695697
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,2-dimethylpropanoate
CID 118517370
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 139315383
1-O-(oxiran-2-ylmethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 122605121
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-tert-butyl-2,3,3-trimethylpentanoate
CID 134502370
icosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 159872205
9,9,9-trifluoro-8-hydroxy-3,3,8-trimethyl-6-(2-methylpropyl)nonan-4-one
CID 121308750
3-O-(1-ethylcyclopentyl) 5-O-[2-(methanesulfonamido)ethyl] 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate
CID 118602783
ethyl 2,2-difluoro-3-hydroxy-3,5-dimethylhexanoate
CID 62398575

Frequently Asked Questions

What is the IUPAC name of 7-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 4-[2,2-dimethylpropanoyl(propan-2-yl)carbamoyl]-6-ethyl-2,2,4-trimethylheptanedioate?
The IUPAC name of 7-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 4-[2,2-dimethylpropanoyl(propan-2-yl)carbamoyl]-6-ethyl-2,2,4-trimethylheptanedioate (CID 134463346) is 7-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 4-[2,2-dimethylpropanoyl(propan-2-yl)carbamoyl]-6-ethyl-2,2,4-trimethylheptanedioate.
What is the SMILES notation for 7-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 4-[2,2-dimethylpropanoyl(propan-2-yl)carbamoyl]-6-ethyl-2,2,4-trimethylheptanedioate?
The canonical SMILES for 7-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 4-[2,2-dimethylpropanoyl(propan-2-yl)carbamoyl]-6-ethyl-2,2,4-trimethylheptanedioate is CCC(CC(C)(CC(C)(C)C(=O)OC(C)(C)C(C)(C)C)C(=O)N(C(=O)C(C)(C)C)C(C)C)C(=O)OC(CC(C)C)CC(C)(O)C(F)(F)F.
What is the InChIKey of 7-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 4-[2,2-dimethylpropanoyl(propan-2-yl)carbamoyl]-6-ethyl-2,2,4-trimethylheptanedioate?
The InChIKey is QHESIRXQUCUMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66F3NO7/c1-18-25(27(42)47-26(19-23(2)3)21-36(17,46)37(38,39)40)20-35(16,29(44)41(24(4)5)28(43)31(6,7)8)22-33(12,13)30(45)48-34(14,15)32(9,10)11/h23-26,46H,18-22H2,1-17H3.
What are the key properties of 7-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 4-[2,2-dimethylpropanoyl(propan-2-yl)carbamoyl]-6-ethyl-2,2,4-trimethylheptanedioate?
7-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 4-[2,2-dimethylpropanoyl(propan-2-yl)carbamoyl]-6-ethyl-2,2,4-trimethylheptanedioate has a molecular weight of 693.93 g/mol, XLogP of 8.66, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 1-O-(2,3,3-trimethylbutan-2-yl) 4-[2,2-dimethylpropanoyl(propan-2-yl)carbamoyl]-6-ethyl-2,2,4-trimethylheptanedioate is sourced from PubChem (CID 134463346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).