bis[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate;bis[2-(2,2-dimethylbutanoyloxy)ethyl] 3,3-difluoropentanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;methane;bis(2-(3,3,3-trifluoropropanoyloxy)ethyl 2,2-dimethylbutanoate)

C95H186F8O32 — CID 158595260

IUPACbis[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate;bis[2-(2,2-dimethylbutanoyloxy)ethyl] 3,3-difluoropentanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;methane;bis(2-(3,3,3-trifluoropropanoyloxy)ethyl 2,2-dimethylbutanoate)
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C=C(C)C(=O)OCCOC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OCCOC(=O)CC(F)(F)CC(=O)OCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OCCOC(=O)CC(F)(F)F.CCC(C)(C)C(=O)OCCOC(=O)CC(F)(F)F.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC
InChIInChI=1S/C21H34F2O8.C20H34O8.C18H28O8.2C11H17F3O4.14CH4/c1-7-19(3,4)17(26)30-11-9-28-15(24)13-21(22,23)14-16(25)29-10-12-31-18(27)20(5,6)8-2;1-7-19(3,4)17(23)27-13-11-25-15(21)9-10-16(22)26-12-14-28-18(24)20(5,6)8-2;1-6-18(4,5)17(22)26-12-10-24-15(20)8-7-14(19)23-9-11-25-16(21)13(2)3;2*1-4-10(2,3)9(16)18-6-5-17-8(15)7-11(12,13)14;;;;;;;;;;;;;;/h7-14H2,1-6H3;7-14H2,1-6H3;2,6-12H2,1,3-5H3;2*4-7H2,1-3H3;14*1H4
InChIKeyHUYINJNAJPUOOC-UHFFFAOYSA-N
MW1992.48 g/mol
LogP22.04
Rot. Bonds51

About bis[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate;bis[2-(2,2-dimethylbutanoyloxy)ethyl] 3,3-difluoropentanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;methane;bis(2-(3,3,3-trifluoropropanoyloxy)ethyl 2,2-dimethylbutanoate)

bis[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate;bis[2-(2,2-dimethylbutanoyloxy)ethyl] 3,3-difluoropentanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;methane;bis(2-(3,3,3-trifluoropropanoyloxy)ethyl 2,2-dimethylbutanoate) (PubChem CID 158595260) has the molecular formula C95H186F8O32 and a molecular weight of 1992.48 g/mol. Its IUPAC name is bis[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate;bis[2-(2,2-dimethylbutanoyloxy)ethyl] 3,3-difluoropentanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;methane;bis(2-(3,3,3-trifluoropropanoyloxy)ethyl 2,2-dimethylbutanoate).

Molecular Properties

Compound Namebis[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate;bis[2-(2,2-dimethylbutanoyloxy)ethyl] 3,3-difluoropentanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;methane;bis(2-(3,3,3-trifluoropropanoyloxy)ethyl 2,2-dimethylbutanoate)
PubChem CID158595260
Molecular FormulaC95H186F8O32
Molecular Weight1992.48 g/mol
Exact Mass1991.28
IUPAC Namebis[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate;bis[2-(2,2-dimethylbutanoyloxy)ethyl] 3,3-difluoropentanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;methane;bis(2-(3,3,3-trifluoropropanoyloxy)ethyl 2,2-dimethylbutanoate)
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C=C(C)C(=O)OCCOC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OCCOC(=O)CC(F)(F)CC(=O)OCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OCCOC(=O)CC(F)(F)F.CCC(C)(C)C(=O)OCCOC(=O)CC(F)(F)F.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC
InChIInChI=1S/C21H34F2O8.C20H34O8.C18H28O8.2C11H17F3O4.14CH4/c1-7-19(3,4)17(26)30-11-9-28-15(24)13-21(22,23)14-16(25)29-10-12-31-18(27)20(5,6)8-2;1-7-19(3,4)17(23)27-13-11-25-15(21)9-10-16(22)26-12-14-28-18(24)20(5,6)8-2;1-6-18(4,5)17(22)26-12-10-24-15(20)8-7-14(19)23-9-11-25-16(21)13(2)3;2*1-4-10(2,3)9(16)18-6-5-17-8(15)7-11(12,13)14;;;;;;;;;;;;;;/h7-14H2,1-6H3;7-14H2,1-6H3;2,6-12H2,1,3-5H3;2*4-7H2,1-3H3;14*1H4
InChIKeyHUYINJNAJPUOOC-UHFFFAOYSA-N
XLogP22.04
TPSA420.80 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds51
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001992.48
LogP ≤ 522.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

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 bis[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate;bis[2-(2,2-dimethylbutanoyloxy)ethyl] 3,3-difluoropentanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;methane;bis(2-(3,3,3-trifluoropropanoyloxy)ethyl 2,2-dimethylbutanoate) with MolForge

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Related Compounds

2-(3,3,3-trifluoropropanoyloxy)ethyl 2-methylprop-2-enoate
CID 87414433
1-O-[4-(2,2-dimethylbutanoyloxy)butyl] 5-O-propan-2-yl 3,3-difluoropentanedioate;methane
CID 161331937
2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate
CID 161211037
2-(2,2-dimethylbutanoyloxy)ethyl 3,3,5,5,7,7-hexafluoro-8-oxononanoate
CID 89254618
2-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate
CID 58611640
sodium;2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 161045438
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
CID 59853365
CID 59853365
4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;4-O-[2-(2-methylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate
CID 123520350
1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 5-O-propyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 54273036
2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 91147107
4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 140816543

Frequently Asked Questions

What is the IUPAC name of bis[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate;bis[2-(2,2-dimethylbutanoyloxy)ethyl] 3,3-difluoropentanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;methane;bis(2-(3,3,3-trifluoropropanoyloxy)ethyl 2,2-dimethylbutanoate)?
The IUPAC name of bis[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate;bis[2-(2,2-dimethylbutanoyloxy)ethyl] 3,3-difluoropentanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;methane;bis(2-(3,3,3-trifluoropropanoyloxy)ethyl 2,2-dimethylbutanoate) (CID 158595260) is bis[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate;bis[2-(2,2-dimethylbutanoyloxy)ethyl] 3,3-difluoropentanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;methane;bis(2-(3,3,3-trifluoropropanoyloxy)ethyl 2,2-dimethylbutanoate).
What is the SMILES notation for bis[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate;bis[2-(2,2-dimethylbutanoyloxy)ethyl] 3,3-difluoropentanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;methane;bis(2-(3,3,3-trifluoropropanoyloxy)ethyl 2,2-dimethylbutanoate)?
The canonical SMILES for bis[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate;bis[2-(2,2-dimethylbutanoyloxy)ethyl] 3,3-difluoropentanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;methane;bis(2-(3,3,3-trifluoropropanoyloxy)ethyl 2,2-dimethylbutanoate) is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=C(C)C(=O)OCCOC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OCCOC(=O)CC(F)(F)CC(=O)OCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OCCOC(=O)CC(F)(F)F.CCC(C)(C)C(=O)OCCOC(=O)CC(F)(F)F.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC.
What is the InChIKey of bis[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate;bis[2-(2,2-dimethylbutanoyloxy)ethyl] 3,3-difluoropentanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;methane;bis(2-(3,3,3-trifluoropropanoyloxy)ethyl 2,2-dimethylbutanoate)?
The InChIKey is HUYINJNAJPUOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F2O8.C20H34O8.C18H28O8.2C11H17F3O4.14CH4/c1-7-19(3,4)17(26)30-11-9-28-15(24)13-21(22,23)14-16(25)29-10-12-31-18(27)20(5,6)8-2;1-7-19(3,4)17(23)27-13-11-25-15(21)9-10-16(22)26-12-14-28-18(24)20(5,6)8-2;1-6-18(4,5)17(22)26-12-10-24-15(20)8-7-14(19)23-9-11-25-16(21)13(2)3;2*1-4-10(2,3)9(16)18-6-5-17-8(15)7-11(12,13)14;;;;;;;;;;;;;;/h7-14H2,1-6H3;7-14H2,1-6H3;2,6-12H2,1,3-5H3;2*4-7H2,1-3H3;14*1H4.
What are the key properties of bis[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate;bis[2-(2,2-dimethylbutanoyloxy)ethyl] 3,3-difluoropentanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;methane;bis(2-(3,3,3-trifluoropropanoyloxy)ethyl 2,2-dimethylbutanoate)?
bis[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate;bis[2-(2,2-dimethylbutanoyloxy)ethyl] 3,3-difluoropentanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;methane;bis(2-(3,3,3-trifluoropropanoyloxy)ethyl 2,2-dimethylbutanoate) has a molecular weight of 1992.48 g/mol, XLogP of 22.04, 51 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate;bis[2-(2,2-dimethylbutanoyloxy)ethyl] 3,3-difluoropentanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;methane;bis(2-(3,3,3-trifluoropropanoyloxy)ethyl 2,2-dimethylbutanoate) is sourced from PubChem (CID 158595260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).