(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

C35H64F6O7 — CID 158324715

IUPAC(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
SMILESC.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)CC(C)(O)C(F)(F)F.CCC1(OC(=O)C(C)(C)CC)CCCC1
InChIInChI=1S/C13H24O2.C12H21F3O3.C9H15F3O2.CH4/c1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-6-10(3,4)9(16)18-8(2)7-11(5,17)12(13,14)15;1-5-8(3,4)7(13)14-6(2)9(10,11)12;/h5-10H2,1-4H3;8,17H,6-7H2,1-5H3;6H,5H2,1-4H3;1H4
InChIKeyGPGOVZJTTXTTDU-UHFFFAOYSA-N
MW710.88 g/mol
LogP10.30
Rot. Bonds12

About (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

(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 (PubChem CID 158324715) has the molecular formula C35H64F6O7 and a molecular weight of 710.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158324715
Molecular FormulaC35H64F6O7
Molecular Weight710.88 g/mol
Exact Mass710.46
IUPAC Name(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
SMILESC.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)CC(C)(O)C(F)(F)F.CCC1(OC(=O)C(C)(C)CC)CCCC1
InChIInChI=1S/C13H24O2.C12H21F3O3.C9H15F3O2.CH4/c1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-6-10(3,4)9(16)18-8(2)7-11(5,17)12(13,14)15;1-5-8(3,4)7(13)14-6(2)9(10,11)12;/h5-10H2,1-4H3;8,17H,6-7H2,1-5H3;6H,5H2,1-4H3;1H4
InChIKeyGPGOVZJTTXTTDU-UHFFFAOYSA-N
XLogP10.30
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.88
LogP ≤ 510.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
1-O-(1-ethylcyclooctyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59002497
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
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-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 157422907
(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-(2-methylbutyl)cyclopentyl] 2,2-dimethylbutanoate
CID 121368364
[2,2-difluoro-1-(3-methoxypropoxy)-1-oxopentan-3-yl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;3-methoxypropyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-methylprop-2-enoate
CID 159873757
[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 130305187
(1-ethylcyclopentyl) 2,2,3-trimethylbutanoate
CID 123394961
(1-pentylcyclopentyl) 2,2-dimethylbutanoate
CID 118933720
2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 123435278

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)CC(C)(O)C(F)(F)F.CCC1(OC(=O)C(C)(C)CC)CCCC1.
What is the InChIKey of (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?
The InChIKey is GPGOVZJTTXTTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2.C12H21F3O3.C9H15F3O2.CH4/c1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-6-10(3,4)9(16)18-8(2)7-11(5,17)12(13,14)15;1-5-8(3,4)7(13)14-6(2)9(10,11)12;/h5-10H2,1-4H3;8,17H,6-7H2,1-5H3;6H,5H2,1-4H3;1H4.
What are the key properties of (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?
(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 has a molecular weight of 710.88 g/mol, XLogP of 10.30, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158324715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).