1-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 10-O-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioate

C40H44F16N6O16 — CID 131972192

IUPAC1-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 10-O-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioate
SMILESCOC(=O)CCn1c(=O)n(CCC(=O)OCCn2c(=O)n(CCO)c(=O)n(CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OC)c2=O)c(=O)n(CC(=O)CCC2CCCCC2)c1=O
InChIInChI=1S/C40H44F16N6O16/c1-75-23(65)10-12-57-27(69)58(32(74)62(31(57)73)20-22(64)9-8-21-6-4-3-5-7-21)13-11-24(66)77-18-15-60-28(70)59(14-17-63)29(71)61(30(60)72)16-19-78-26(68)34(43,44)36(47,48)38(51,52)40(55,56)39(53,54)37(49,50)35(45,46)33(41,42)25(67)76-2/h21,63H,3-20H2,1-2H3
InChIKeyBABBOZQGIBMDIR-UHFFFAOYSA-N
MW1168.79 g/mol
LogP1.57
Rot. Bonds28

About 1-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 10-O-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioate

1-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 10-O-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioate (PubChem CID 131972192) has the molecular formula C40H44F16N6O16 and a molecular weight of 1168.79 g/mol. Its IUPAC name is 1-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 10-O-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioate.

Molecular Properties

Compound Name1-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 10-O-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioate
PubChem CID131972192
Molecular FormulaC40H44F16N6O16
Molecular Weight1168.79 g/mol
Exact Mass1168.26
IUPAC Name1-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 10-O-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioate
SMILESCOC(=O)CCn1c(=O)n(CCC(=O)OCCn2c(=O)n(CCO)c(=O)n(CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OC)c2=O)c(=O)n(CC(=O)CCC2CCCCC2)c1=O
InChIInChI=1S/C40H44F16N6O16/c1-75-23(65)10-12-57-27(69)58(32(74)62(31(57)73)20-22(64)9-8-21-6-4-3-5-7-21)13-11-24(66)77-18-15-60-28(70)59(14-17-63)29(71)61(30(60)72)16-19-78-26(68)34(43,44)36(47,48)38(51,52)40(55,56)39(53,54)37(49,50)35(45,46)33(41,42)25(67)76-2/h21,63H,3-20H2,1-2H3
InChIKeyBABBOZQGIBMDIR-UHFFFAOYSA-N
XLogP1.57
TPSA274.50 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001168.79
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 1-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 10-O-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 10-O-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioate?
The IUPAC name of 1-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 10-O-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioate (CID 131972192) is 1-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 10-O-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioate.
What is the SMILES notation for 1-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 10-O-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioate?
The canonical SMILES for 1-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 10-O-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioate is COC(=O)CCn1c(=O)n(CCC(=O)OCCn2c(=O)n(CCO)c(=O)n(CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OC)c2=O)c(=O)n(CC(=O)CCC2CCCCC2)c1=O.
What is the InChIKey of 1-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 10-O-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioate?
The InChIKey is BABBOZQGIBMDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F16N6O16/c1-75-23(65)10-12-57-27(69)58(32(74)62(31(57)73)20-22(64)9-8-21-6-4-3-5-7-21)13-11-24(66)77-18-15-60-28(70)59(14-17-63)29(71)61(30(60)72)16-19-78-26(68)34(43,44)36(47,48)38(51,52)40(55,56)39(53,54)37(49,50)35(45,46)33(41,42)25(67)76-2/h21,63H,3-20H2,1-2H3.
What are the key properties of 1-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 10-O-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioate?
1-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 10-O-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioate has a molecular weight of 1168.79 g/mol, XLogP of 1.57, 28 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[3-[2-[3-[3-(4-cyclohexyl-2-oxobutyl)-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 10-O-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioate is sourced from PubChem (CID 131972192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).