(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[5,5,5-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate

C33H56F6O7 — CID 91213186

IUPAC(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[5,5,5-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F.CCC1(OC(=O)C(C)(C)CC)CCCCCCC1
InChIInChI=1S/C17H26F6O5.C16H30O2/c1-8-14(6,7)11(24)26-10(2)9-15(16(18,19)20,17(21,22)23)28-12(25)27-13(3,4)5;1-5-15(3,4)14(17)18-16(6-2)12-10-8-7-9-11-13-16/h10H,8-9H2,1-7H3;5-13H2,1-4H3
InChIKeyQQCFRWGLDPCCGO-UHFFFAOYSA-N
MW678.79 g/mol
LogP10.42
Rot. Bonds10

About (1-ethylcyclooctyl) 2,2-dimethylbutanoate;[5,5,5-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate

(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[5,5,5-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate (PubChem CID 91213186) has the molecular formula C33H56F6O7 and a molecular weight of 678.79 g/mol. Its IUPAC name is (1-ethylcyclooctyl) 2,2-dimethylbutanoate;[5,5,5-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[5,5,5-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate
PubChem CID91213186
Molecular FormulaC33H56F6O7
Molecular Weight678.79 g/mol
Exact Mass678.39
IUPAC Name(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[5,5,5-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F.CCC1(OC(=O)C(C)(C)CC)CCCCCCC1
InChIInChI=1S/C17H26F6O5.C16H30O2/c1-8-14(6,7)11(24)26-10(2)9-15(16(18,19)20,17(21,22)23)28-12(25)27-13(3,4)5;1-5-15(3,4)14(17)18-16(6-2)12-10-8-7-9-11-13-16/h10H,8-9H2,1-7H3;5-13H2,1-4H3
InChIKeyQQCFRWGLDPCCGO-UHFFFAOYSA-N
XLogP10.42
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.79
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (1-ethylcyclooctyl) 2,2-dimethylbutanoate;[5,5,5-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 158324715
tert-butyl 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;2-methylbutan-2-yl 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 159238972
(1-ethylcyclopentyl) 2,2,3-trimethylbutanoate
CID 123394961
(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 162117868
1-O-(1-ethylcyclooctyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59002497
tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbutan-2-yl 2-methylbutanoate
CID 160926216
[1-(2-methylbutyl)cyclopentyl] 2,2-dimethylbutanoate
CID 121368364
[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 130305187
(1-pentylcyclopentyl) 2,2-dimethylbutanoate
CID 118933720
(1-ethylcyclopentyl) 2-methyl-2-propan-2-ylpentanoate
CID 70649113
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
(1-ethylcyclohexyl) 3-ethyl-2,2,3-trimethylpentanoate
CID 123431668

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclooctyl) 2,2-dimethylbutanoate;[5,5,5-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of (1-ethylcyclooctyl) 2,2-dimethylbutanoate;[5,5,5-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate (CID 91213186) is (1-ethylcyclooctyl) 2,2-dimethylbutanoate;[5,5,5-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for (1-ethylcyclooctyl) 2,2-dimethylbutanoate;[5,5,5-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for (1-ethylcyclooctyl) 2,2-dimethylbutanoate;[5,5,5-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F.CCC1(OC(=O)C(C)(C)CC)CCCCCCC1.
What is the InChIKey of (1-ethylcyclooctyl) 2,2-dimethylbutanoate;[5,5,5-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is QQCFRWGLDPCCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F6O5.C16H30O2/c1-8-14(6,7)11(24)26-10(2)9-15(16(18,19)20,17(21,22)23)28-12(25)27-13(3,4)5;1-5-15(3,4)14(17)18-16(6-2)12-10-8-7-9-11-13-16/h10H,8-9H2,1-7H3;5-13H2,1-4H3.
What are the key properties of (1-ethylcyclooctyl) 2,2-dimethylbutanoate;[5,5,5-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate?
(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[5,5,5-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 678.79 g/mol, XLogP of 10.42, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclooctyl) 2,2-dimethylbutanoate;[5,5,5-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 91213186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).