[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

C68H112F10O18 — CID 159873757

IUPAC[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
SMILESC=C(C)C(=O)OC(C)C(F)(F)F.C=C(C)C(=O)OC(CC)C(F)(F)C(=O)OCCCOC.C=C(C)C(=O)OC1(CC)CCCC1.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(OC(=O)C(C)(C)CC)C(F)(F)C(=O)OCCCOC.CCC1(OC(=O)C(C)(C)CC)CCCC1
InChIInChI=1S/C15H26F2O5.C13H20F2O5.C13H24O2.C11H18O2.C9H15F3O2.C7H9F3O2/c1-6-11(22-12(18)14(3,4)7-2)15(16,17)13(19)21-10-8-9-20-5;1-5-10(20-11(16)9(2)3)13(14,15)12(17)19-8-6-7-18-4;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-11(7-5-6-8-11)13-10(12)9(2)3;1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4(2)6(11)12-5(3)7(8,9)10/h11H,6-10H2,1-5H3;10H,2,5-8H2,1,3-4H3;5-10H2,1-4H3;2,4-8H2,1,3H3;6H,5H2,1-4H3;5H,1H2,2-3H3
InChIKeyNSQHQFWVXKALDG-UHFFFAOYSA-N
MW1407.61 g/mol
LogP16.55
Rot. Bonds31

About [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

[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 (PubChem CID 159873757) has the molecular formula C68H112F10O18 and a molecular weight of 1407.61 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID159873757
Molecular FormulaC68H112F10O18
Molecular Weight1407.61 g/mol
Exact Mass1406.77
IUPAC Name[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
SMILESC=C(C)C(=O)OC(C)C(F)(F)F.C=C(C)C(=O)OC(CC)C(F)(F)C(=O)OCCCOC.C=C(C)C(=O)OC1(CC)CCCC1.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(OC(=O)C(C)(C)CC)C(F)(F)C(=O)OCCCOC.CCC1(OC(=O)C(C)(C)CC)CCCC1
InChIInChI=1S/C15H26F2O5.C13H20F2O5.C13H24O2.C11H18O2.C9H15F3O2.C7H9F3O2/c1-6-11(22-12(18)14(3,4)7-2)15(16,17)13(19)21-10-8-9-20-5;1-5-10(20-11(16)9(2)3)13(14,15)12(17)19-8-6-7-18-4;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-11(7-5-6-8-11)13-10(12)9(2)3;1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4(2)6(11)12-5(3)7(8,9)10/h11H,6-10H2,1-5H3;10H,2,5-8H2,1,3-4H3;5-10H2,1-4H3;2,4-8H2,1,3H3;6H,5H2,1-4H3;5H,1H2,2-3H3
InChIKeyNSQHQFWVXKALDG-UHFFFAOYSA-N
XLogP16.55
TPSA228.86 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001407.61
LogP ≤ 516.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [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 with MolForge

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

Launch Full Analysis

Related Compounds

butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate
CID 86663489
(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
1-O-(1-ethylcyclooctyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59002497
[2,2-difluoro-1-oxo-1-(5,5,5-trifluoropentoxy)pentan-3-yl] 2,2-dimethylbutanoate
CID 118257807
(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-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopentyl] 2-methylprop-2-enoate
CID 89027286
(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-pentylcyclopentyl) 2,2-dimethylbutanoate
CID 118933720
[1-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]cyclopentyl] 2,2-dimethylbutanoate;[1-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]cyclopentyl] 2-methylbutanoate;[1-[4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butyl]cyclopentyl] 2,2-dimethylbutanoate;[1-[4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butyl]cyclopentyl] 2-methylbutanoate
CID 158651074
[1-(3,3,4,4,4-pentafluorobutyl)cyclopentyl] 2-methylprop-2-enoate
CID 90250893
[1-(2-methylbutyl)cyclopentyl] 2,2-dimethylbutanoate
CID 121368364
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)OC(C)C(F)(F)F.C=C(C)C(=O)OC(CC)C(F)(F)C(=O)OCCCOC.C=C(C)C(=O)OC1(CC)CCCC1.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(OC(=O)C(C)(C)CC)C(F)(F)C(=O)OCCCOC.CCC1(OC(=O)C(C)(C)CC)CCCC1.
What is the InChIKey of [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?
The InChIKey is NSQHQFWVXKALDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2O5.C13H20F2O5.C13H24O2.C11H18O2.C9H15F3O2.C7H9F3O2/c1-6-11(22-12(18)14(3,4)7-2)15(16,17)13(19)21-10-8-9-20-5;1-5-10(20-11(16)9(2)3)13(14,15)12(17)19-8-6-7-18-4;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-11(7-5-6-8-11)13-10(12)9(2)3;1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4(2)6(11)12-5(3)7(8,9)10/h11H,6-10H2,1-5H3;10H,2,5-8H2,1,3-4H3;5-10H2,1-4H3;2,4-8H2,1,3H3;6H,5H2,1-4H3;5H,1H2,2-3H3.
What are the key properties of [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?
[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 has a molecular weight of 1407.61 g/mol, XLogP of 16.55, 31 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 159873757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).