bis(ethyl 3,4-dihydroxybenzoate);bis(ethyl 3-ethoxy-4-(2-methoxyethoxy)benzoate);bis(ethyl 3-hydroxy-4-(2-methoxyethoxy)benzoate);ethyl trifluoromethanesulfonate;methane;propane

C84H137F3O31S — CID 158342320

IUPACbis(ethyl 3,4-dihydroxybenzoate);bis(ethyl 3-ethoxy-4-(2-methoxyethoxy)benzoate);bis(ethyl 3-hydroxy-4-(2-methoxyethoxy)benzoate);ethyl trifluoromethanesulfonate;methane;propane
SMILESC.C.C.C.C.C.C.C.CCC.CCOC(=O)c1ccc(O)c(O)c1.CCOC(=O)c1ccc(O)c(O)c1.CCOC(=O)c1ccc(OCCOC)c(O)c1.CCOC(=O)c1ccc(OCCOC)c(O)c1.CCOC(=O)c1ccc(OCCOC)c(OCC)c1.CCOC(=O)c1ccc(OCCOC)c(OCC)c1.CCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/2C14H20O5.2C12H16O5.2C9H10O4.C3H5F3O3S.C3H8.8CH4/c2*1-4-17-13-10-11(14(15)18-5-2)6-7-12(13)19-9-8-16-3;2*1-3-16-12(14)9-4-5-11(10(13)8-9)17-7-6-15-2;2*1-2-13-9(12)6-3-4-7(10)8(11)5-6;1-2-9-10(7,8)3(4,5)6;1-3-2;;;;;;;;/h2*6-7,10H,4-5,8-9H2,1-3H3;2*4-5,8,13H,3,6-7H2,1-2H3;2*3-5,10-11H,2H2,1H3;2H2,1H3;3H2,1-2H3;8*1H4
InChIKeyGRHQZJNYZQMEPJ-UHFFFAOYSA-N
MW1732.05 g/mol
LogP17.69
Rot. Bonds34

About bis(ethyl 3,4-dihydroxybenzoate);bis(ethyl 3-ethoxy-4-(2-methoxyethoxy)benzoate);bis(ethyl 3-hydroxy-4-(2-methoxyethoxy)benzoate);ethyl trifluoromethanesulfonate;methane;propane

bis(ethyl 3,4-dihydroxybenzoate);bis(ethyl 3-ethoxy-4-(2-methoxyethoxy)benzoate);bis(ethyl 3-hydroxy-4-(2-methoxyethoxy)benzoate);ethyl trifluoromethanesulfonate;methane;propane (PubChem CID 158342320) has the molecular formula C84H137F3O31S and a molecular weight of 1732.05 g/mol. Its IUPAC name is bis(ethyl 3,4-dihydroxybenzoate);bis(ethyl 3-ethoxy-4-(2-methoxyethoxy)benzoate);bis(ethyl 3-hydroxy-4-(2-methoxyethoxy)benzoate);ethyl trifluoromethanesulfonate;methane;propane.

Molecular Properties

Compound Namebis(ethyl 3,4-dihydroxybenzoate);bis(ethyl 3-ethoxy-4-(2-methoxyethoxy)benzoate);bis(ethyl 3-hydroxy-4-(2-methoxyethoxy)benzoate);ethyl trifluoromethanesulfonate;methane;propane
PubChem CID158342320
Molecular FormulaC84H137F3O31S
Molecular Weight1732.05 g/mol
Exact Mass1730.88
IUPAC Namebis(ethyl 3,4-dihydroxybenzoate);bis(ethyl 3-ethoxy-4-(2-methoxyethoxy)benzoate);bis(ethyl 3-hydroxy-4-(2-methoxyethoxy)benzoate);ethyl trifluoromethanesulfonate;methane;propane
SMILESC.C.C.C.C.C.C.C.CCC.CCOC(=O)c1ccc(O)c(O)c1.CCOC(=O)c1ccc(O)c(O)c1.CCOC(=O)c1ccc(OCCOC)c(O)c1.CCOC(=O)c1ccc(OCCOC)c(O)c1.CCOC(=O)c1ccc(OCCOC)c(OCC)c1.CCOC(=O)c1ccc(OCCOC)c(OCC)c1.CCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/2C14H20O5.2C12H16O5.2C9H10O4.C3H5F3O3S.C3H8.8CH4/c2*1-4-17-13-10-11(14(15)18-5-2)6-7-12(13)19-9-8-16-3;2*1-3-16-12(14)9-4-5-11(10(13)8-9)17-7-6-15-2;2*1-2-13-9(12)6-3-4-7(10)8(11)5-6;1-2-9-10(7,8)3(4,5)6;1-3-2;;;;;;;;/h2*6-7,10H,4-5,8-9H2,1-3H3;2*4-5,8,13H,3,6-7H2,1-2H3;2*3-5,10-11H,2H2,1H3;2H2,1H3;3H2,1-2H3;8*1H4
InChIKeyGRHQZJNYZQMEPJ-UHFFFAOYSA-N
XLogP17.69
TPSA414.85 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds34
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001732.05
LogP ≤ 517.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze bis(ethyl 3,4-dihydroxybenzoate);bis(ethyl 3-ethoxy-4-(2-methoxyethoxy)benzoate);bis(ethyl 3-hydroxy-4-(2-methoxyethoxy)benzoate);ethyl trifluoromethanesulfonate;methane;propane with MolForge

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Related Compounds

1-bromopentane;bis(ethyl 3,4-dihydroxybenzoate);ethyl 3-hydroxy-4-pentoxybenzoate;ethyl 3-hydroxy-4-propoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-pentoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-propoxybenzoate;methane;propane
CID 160769209
ethyl 4-(2-methoxyethoxy)-3-propoxybenzoate
CID 121423908
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 3,4-dihydroxybenzoate;ethyl 3-hydroxy-4-phenylmethoxybenzoate;methane
CID 158916697
2-(4-ethoxycarbonyl-2-hydroxyphenoxy)ethyl-trimethylazanium
CID 23160704
methyl 3-hydroxy-4-(2-methoxyethoxy)benzoate
CID 141235728
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate
CID 11839084
ethyl 3,4-bis(3-hydroxypropoxy)benzoate
CID 66647401
1-bromopentane;ethyl 3-(2-hydroxyethoxy)-4-(2-methoxyethoxy)benzoate;ethyl 3-hydroxy-4-(2-methoxyethoxy)benzoate;ethyl 4-(2-methoxyethoxy)-3-(2-pentoxyethoxy)benzoate;2-iodoethanol
CID 160505936
ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid
CID 162180996
ethyl 4-(difluoromethoxy)-3-hydroxybenzoate
CID 125496568

Frequently Asked Questions

What is the IUPAC name of bis(ethyl 3,4-dihydroxybenzoate);bis(ethyl 3-ethoxy-4-(2-methoxyethoxy)benzoate);bis(ethyl 3-hydroxy-4-(2-methoxyethoxy)benzoate);ethyl trifluoromethanesulfonate;methane;propane?
The IUPAC name of bis(ethyl 3,4-dihydroxybenzoate);bis(ethyl 3-ethoxy-4-(2-methoxyethoxy)benzoate);bis(ethyl 3-hydroxy-4-(2-methoxyethoxy)benzoate);ethyl trifluoromethanesulfonate;methane;propane (CID 158342320) is bis(ethyl 3,4-dihydroxybenzoate);bis(ethyl 3-ethoxy-4-(2-methoxyethoxy)benzoate);bis(ethyl 3-hydroxy-4-(2-methoxyethoxy)benzoate);ethyl trifluoromethanesulfonate;methane;propane.
What is the SMILES notation for bis(ethyl 3,4-dihydroxybenzoate);bis(ethyl 3-ethoxy-4-(2-methoxyethoxy)benzoate);bis(ethyl 3-hydroxy-4-(2-methoxyethoxy)benzoate);ethyl trifluoromethanesulfonate;methane;propane?
The canonical SMILES for bis(ethyl 3,4-dihydroxybenzoate);bis(ethyl 3-ethoxy-4-(2-methoxyethoxy)benzoate);bis(ethyl 3-hydroxy-4-(2-methoxyethoxy)benzoate);ethyl trifluoromethanesulfonate;methane;propane is C.C.C.C.C.C.C.C.CCC.CCOC(=O)c1ccc(O)c(O)c1.CCOC(=O)c1ccc(O)c(O)c1.CCOC(=O)c1ccc(OCCOC)c(O)c1.CCOC(=O)c1ccc(OCCOC)c(O)c1.CCOC(=O)c1ccc(OCCOC)c(OCC)c1.CCOC(=O)c1ccc(OCCOC)c(OCC)c1.CCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of bis(ethyl 3,4-dihydroxybenzoate);bis(ethyl 3-ethoxy-4-(2-methoxyethoxy)benzoate);bis(ethyl 3-hydroxy-4-(2-methoxyethoxy)benzoate);ethyl trifluoromethanesulfonate;methane;propane?
The InChIKey is GRHQZJNYZQMEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H20O5.2C12H16O5.2C9H10O4.C3H5F3O3S.C3H8.8CH4/c2*1-4-17-13-10-11(14(15)18-5-2)6-7-12(13)19-9-8-16-3;2*1-3-16-12(14)9-4-5-11(10(13)8-9)17-7-6-15-2;2*1-2-13-9(12)6-3-4-7(10)8(11)5-6;1-2-9-10(7,8)3(4,5)6;1-3-2;;;;;;;;/h2*6-7,10H,4-5,8-9H2,1-3H3;2*4-5,8,13H,3,6-7H2,1-2H3;2*3-5,10-11H,2H2,1H3;2H2,1H3;3H2,1-2H3;8*1H4.
What are the key properties of bis(ethyl 3,4-dihydroxybenzoate);bis(ethyl 3-ethoxy-4-(2-methoxyethoxy)benzoate);bis(ethyl 3-hydroxy-4-(2-methoxyethoxy)benzoate);ethyl trifluoromethanesulfonate;methane;propane?
bis(ethyl 3,4-dihydroxybenzoate);bis(ethyl 3-ethoxy-4-(2-methoxyethoxy)benzoate);bis(ethyl 3-hydroxy-4-(2-methoxyethoxy)benzoate);ethyl trifluoromethanesulfonate;methane;propane has a molecular weight of 1732.05 g/mol, XLogP of 17.69, 34 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl 3,4-dihydroxybenzoate);bis(ethyl 3-ethoxy-4-(2-methoxyethoxy)benzoate);bis(ethyl 3-hydroxy-4-(2-methoxyethoxy)benzoate);ethyl trifluoromethanesulfonate;methane;propane is sourced from PubChem (CID 158342320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).