bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-hydroxydodecyl) hexanedioate

C30H20F38O6 — CID 101279924

IUPACbis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-hydroxydodecyl) hexanedioate
SMILESO=C(CCCCC(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H20F38O6/c31-13(32,15(35,36)17(39,40)19(43,44)21(47,48)23(51,52)25(55,56)27(59,60)29(63,64)65)5-9(69)7-73-11(71)3-1-2-4-12(72)74-8-10(70)6-14(33,34)16(37,38)18(41,42)20(45,46)22(49,50)24(53,54)26(57,58)28(61,62)30(66,67)68/h9-10,69-70H,1-8H2
InChIKeyKXXQAXHRCDMJIP-UHFFFAOYSA-N
MW1198.41 g/mol
LogP12.42
Rot. Bonds27

About bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-hydroxydodecyl) hexanedioate

bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-hydroxydodecyl) hexanedioate (PubChem CID 101279924) has the molecular formula C30H20F38O6 and a molecular weight of 1198.41 g/mol. Its IUPAC name is bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-hydroxydodecyl) hexanedioate.

Molecular Properties

Compound Namebis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-hydroxydodecyl) hexanedioate
PubChem CID101279924
Molecular FormulaC30H20F38O6
Molecular Weight1198.41 g/mol
Exact Mass1198.07
IUPAC Namebis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-hydroxydodecyl) hexanedioate
SMILESO=C(CCCCC(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H20F38O6/c31-13(32,15(35,36)17(39,40)19(43,44)21(47,48)23(51,52)25(55,56)27(59,60)29(63,64)65)5-9(69)7-73-11(71)3-1-2-4-12(72)74-8-10(70)6-14(33,34)16(37,38)18(41,42)20(45,46)22(49,50)24(53,54)26(57,58)28(61,62)30(66,67)68/h9-10,69-70H,1-8H2
InChIKeyKXXQAXHRCDMJIP-UHFFFAOYSA-N
XLogP12.42
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001198.41
LogP ≤ 512.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoro-2-hydroxyheptadecyl) (Z)-but-2-enedioate
CID 102118584
(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl) 3-[[5-[[5-[3-oxo-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 140692046
(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate
CID 2779093
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-hydroxydecyl) 3,3-dimethyl-2-methylidenebutanoate
CID 23539943
[4,4,5,5,6,6,7,7,8,9,9,10,10,11,11,11-hexadecafluoro-2-hydroxy-8-(trifluoromethyl)undecyl] prop-2-enoate
CID 175231890
bis(2-hydroxybutyl) hexanedioate
CID 54127903
[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl] 2-fluoroprop-2-enoate
CID 87905801
4,4,5,5,6,6,7,7,7-nonafluoro-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-2-ol
CID 175898176
[4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxy-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 15507715
[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl] 2-methylprop-2-enoate
CID 2776226
(4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-sulfanylnonyl) 2-methylprop-2-enoate
CID 151627083
bis(2,3-dihydroxypropyl) icosanedioate
CID 14631093

Frequently Asked Questions

What is the IUPAC name of bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-hydroxydodecyl) hexanedioate?
The IUPAC name of bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-hydroxydodecyl) hexanedioate (CID 101279924) is bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-hydroxydodecyl) hexanedioate.
What is the SMILES notation for bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-hydroxydodecyl) hexanedioate?
The canonical SMILES for bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-hydroxydodecyl) hexanedioate is O=C(CCCCC(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-hydroxydodecyl) hexanedioate?
The InChIKey is KXXQAXHRCDMJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F38O6/c31-13(32,15(35,36)17(39,40)19(43,44)21(47,48)23(51,52)25(55,56)27(59,60)29(63,64)65)5-9(69)7-73-11(71)3-1-2-4-12(72)74-8-10(70)6-14(33,34)16(37,38)18(41,42)20(45,46)22(49,50)24(53,54)26(57,58)28(61,62)30(66,67)68/h9-10,69-70H,1-8H2.
What are the key properties of bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-hydroxydodecyl) hexanedioate?
bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-hydroxydodecyl) hexanedioate has a molecular weight of 1198.41 g/mol, XLogP of 12.42, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-hydroxydodecyl) hexanedioate is sourced from PubChem (CID 101279924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).