4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-6-(2-hydroxyethoxycarbonyl)-2,6-dimethyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)decanoic acid

C30H33F21O9 — CID 59018843

IUPAC4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-6-(2-hydroxyethoxycarbonyl)-2,6-dimethyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)decanoic acid
SMILESCCC(CC(C)(CC(CC(C)C(=O)O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCCO)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H33F21O9/c1-4-14(17(55)58-7-5-22(33,34)25(39,40)29(47,48)30(49,50)51)10-21(3,20(57)59-8-6-52)11-15(9-13(2)16(53)54)18(56)60-12-23(35,36)26(41,42)28(45,46)27(43,44)24(37,38)19(31)32/h13-15,19,52H,4-12H2,1-3H3,(H,53,54)
InChIKeyRANLXSUJAWBPJV-UHFFFAOYSA-N
MW936.54 g/mol
LogP8.45
Rot. Bonds25

About 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-6-(2-hydroxyethoxycarbonyl)-2,6-dimethyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)decanoic acid

4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-6-(2-hydroxyethoxycarbonyl)-2,6-dimethyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)decanoic acid (PubChem CID 59018843) has the molecular formula C30H33F21O9 and a molecular weight of 936.54 g/mol. Its IUPAC name is 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-6-(2-hydroxyethoxycarbonyl)-2,6-dimethyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)decanoic acid.

Molecular Properties

Compound Name4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-6-(2-hydroxyethoxycarbonyl)-2,6-dimethyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)decanoic acid
PubChem CID59018843
Molecular FormulaC30H33F21O9
Molecular Weight936.54 g/mol
Exact Mass936.18
IUPAC Name4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-6-(2-hydroxyethoxycarbonyl)-2,6-dimethyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)decanoic acid
SMILESCCC(CC(C)(CC(CC(C)C(=O)O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCCO)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H33F21O9/c1-4-14(17(55)58-7-5-22(33,34)25(39,40)29(47,48)30(49,50)51)10-21(3,20(57)59-8-6-52)11-15(9-13(2)16(53)54)18(56)60-12-23(35,36)26(41,42)28(45,46)27(43,44)24(37,38)19(31)32/h13-15,19,52H,4-12H2,1-3H3,(H,53,54)
InChIKeyRANLXSUJAWBPJV-UHFFFAOYSA-N
XLogP8.45
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.54
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-6-(2-hydroxyethoxycarbonyl)-2,6-dimethyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)decanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-6-(2-hydroxyethoxycarbonyl)-2,6-dimethyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)decanoic acid?
The IUPAC name of 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-6-(2-hydroxyethoxycarbonyl)-2,6-dimethyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)decanoic acid (CID 59018843) is 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-6-(2-hydroxyethoxycarbonyl)-2,6-dimethyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)decanoic acid.
What is the SMILES notation for 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-6-(2-hydroxyethoxycarbonyl)-2,6-dimethyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)decanoic acid?
The canonical SMILES for 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-6-(2-hydroxyethoxycarbonyl)-2,6-dimethyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)decanoic acid is CCC(CC(C)(CC(CC(C)C(=O)O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCCO)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-6-(2-hydroxyethoxycarbonyl)-2,6-dimethyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)decanoic acid?
The InChIKey is RANLXSUJAWBPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F21O9/c1-4-14(17(55)58-7-5-22(33,34)25(39,40)29(47,48)30(49,50)51)10-21(3,20(57)59-8-6-52)11-15(9-13(2)16(53)54)18(56)60-12-23(35,36)26(41,42)28(45,46)27(43,44)24(37,38)19(31)32/h13-15,19,52H,4-12H2,1-3H3,(H,53,54).
What are the key properties of 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-6-(2-hydroxyethoxycarbonyl)-2,6-dimethyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)decanoic acid?
4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-6-(2-hydroxyethoxycarbonyl)-2,6-dimethyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)decanoic acid has a molecular weight of 936.54 g/mol, XLogP of 8.45, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-6-(2-hydroxyethoxycarbonyl)-2,6-dimethyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)decanoic acid is sourced from PubChem (CID 59018843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).