1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 5-O-(2-hydroxyethyl) 3-O-(2-phosphonooxyethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate

C24H33F12O11P — CID 59018759

IUPAC1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 5-O-(2-hydroxyethyl) 3-O-(2-phosphonooxyethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(CC(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCCOP(=O)(O)O)C(=O)OCCO
InChIInChI=1S/C24H33F12O11P/c1-5-19(4,17(40)45-7-6-37)11-13(14(38)44-8-9-47-48(41,42)43)10-18(2,3)16(39)46-12-20(27,28)22(31,32)24(35,36)23(33,34)21(29,30)15(25)26/h13,15,37H,5-12H2,1-4H3,(H2,41,42,43)
InChIKeyAYPKWEDWHWMZQM-UHFFFAOYSA-N
MW756.47 g/mol
LogP5.00
Rot. Bonds21

About 1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 5-O-(2-hydroxyethyl) 3-O-(2-phosphonooxyethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate

1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 5-O-(2-hydroxyethyl) 3-O-(2-phosphonooxyethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate (PubChem CID 59018759) has the molecular formula C24H33F12O11P and a molecular weight of 756.47 g/mol. Its IUPAC name is 1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 5-O-(2-hydroxyethyl) 3-O-(2-phosphonooxyethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 5-O-(2-hydroxyethyl) 3-O-(2-phosphonooxyethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate
PubChem CID59018759
Molecular FormulaC24H33F12O11P
Molecular Weight756.47 g/mol
Exact Mass756.16
IUPAC Name1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 5-O-(2-hydroxyethyl) 3-O-(2-phosphonooxyethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(CC(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCCOP(=O)(O)O)C(=O)OCCO
InChIInChI=1S/C24H33F12O11P/c1-5-19(4,17(40)45-7-6-37)11-13(14(38)44-8-9-47-48(41,42)43)10-18(2,3)16(39)46-12-20(27,28)22(31,32)24(35,36)23(33,34)21(29,30)15(25)26/h13,15,37H,5-12H2,1-4H3,(H2,41,42,43)
InChIKeyAYPKWEDWHWMZQM-UHFFFAOYSA-N
XLogP5.00
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500756.47
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 3-O-(2-hydroxyethyl) 5-O-[2-[2-(trioxidanylsulfanyl)benzoyl]oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59017702
1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5-octafluoropentyl 2,2-dimethylbutanoate
CID 90775897
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-heptylundecanoate
CID 139714182
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate
CID 13155363
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate
CID 99769617
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate
CID 99769595
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate
CID 59940556
propyl 2,2-dimethylbutanoate;tetrafluoromethane;1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane
CID 91096390
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-octadecafluorodecyl 2-methylbutanoate
CID 54056563
2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3-tetramethylbutanoate
CID 166810499
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentadecyl 2,2-diethylpropanedioate
CID 91743763
1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate
CID 91693711

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 5-O-(2-hydroxyethyl) 3-O-(2-phosphonooxyethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 5-O-(2-hydroxyethyl) 3-O-(2-phosphonooxyethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate (CID 59018759) is 1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 5-O-(2-hydroxyethyl) 3-O-(2-phosphonooxyethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 5-O-(2-hydroxyethyl) 3-O-(2-phosphonooxyethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 5-O-(2-hydroxyethyl) 3-O-(2-phosphonooxyethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate is CCC(C)(CC(CC(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCCOP(=O)(O)O)C(=O)OCCO.
What is the InChIKey of 1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 5-O-(2-hydroxyethyl) 3-O-(2-phosphonooxyethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate?
The InChIKey is AYPKWEDWHWMZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F12O11P/c1-5-19(4,17(40)45-7-6-37)11-13(14(38)44-8-9-47-48(41,42)43)10-18(2,3)16(39)46-12-20(27,28)22(31,32)24(35,36)23(33,34)21(29,30)15(25)26/h13,15,37H,5-12H2,1-4H3,(H2,41,42,43).
What are the key properties of 1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 5-O-(2-hydroxyethyl) 3-O-(2-phosphonooxyethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate?
1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 5-O-(2-hydroxyethyl) 3-O-(2-phosphonooxyethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate has a molecular weight of 756.47 g/mol, XLogP of 5.00, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 5-O-(2-hydroxyethyl) 3-O-(2-phosphonooxyethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 59018759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).