4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethylheptanoic acid

C26H36F12O7 — CID 59017698

IUPAC4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethylheptanoic acid
SMILESCCC(C)(CC(CC(C)(CC(C)(C)C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O)C(=O)OCCO
InChIInChI=1S/C26H36F12O7/c1-7-20(5,17(42)44-9-8-39)10-14(15(40)41)11-21(6,12-19(2,3)4)18(43)45-13-22(29,30)24(33,34)26(37,38)25(35,36)23(31,32)16(27)28/h14,16,39H,7-13H2,1-6H3,(H,40,41)
InChIKeyMJTZIKNDBYTMMG-UHFFFAOYSA-N
MW688.54 g/mol
LogP6.85
Rot. Bonds18

About 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethylheptanoic acid

4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethylheptanoic acid (PubChem CID 59017698) has the molecular formula C26H36F12O7 and a molecular weight of 688.54 g/mol. Its IUPAC name is 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethylheptanoic acid.

Molecular Properties

Compound Name4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethylheptanoic acid
PubChem CID59017698
Molecular FormulaC26H36F12O7
Molecular Weight688.54 g/mol
Exact Mass688.23
IUPAC Name4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethylheptanoic acid
SMILESCCC(C)(CC(CC(C)(CC(C)(C)C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O)C(=O)OCCO
InChIInChI=1S/C26H36F12O7/c1-7-20(5,17(42)44-9-8-39)10-14(15(40)41)11-21(6,12-19(2,3)4)18(43)45-13-22(29,30)24(33,34)26(37,38)25(35,36)23(31,32)16(27)28/h14,16,39H,7-13H2,1-6H3,(H,40,41)
InChIKeyMJTZIKNDBYTMMG-UHFFFAOYSA-N
XLogP6.85
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.54
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethylheptanoic 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)-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethylheptanoic acid?
The IUPAC name of 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethylheptanoic acid (CID 59017698) is 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethylheptanoic acid.
What is the SMILES notation for 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethylheptanoic acid?
The canonical SMILES for 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethylheptanoic acid is CCC(C)(CC(CC(C)(CC(C)(C)C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O)C(=O)OCCO.
What is the InChIKey of 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethylheptanoic acid?
The InChIKey is MJTZIKNDBYTMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F12O7/c1-7-20(5,17(42)44-9-8-39)10-14(15(40)41)11-21(6,12-19(2,3)4)18(43)45-13-22(29,30)24(33,34)26(37,38)25(35,36)23(31,32)16(27)28/h14,16,39H,7-13H2,1-6H3,(H,40,41).
What are the key properties of 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethylheptanoic acid?
4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethylheptanoic acid has a molecular weight of 688.54 g/mol, XLogP of 6.85, 18 rotatable bonds, 2 hydrogen bond donors, and 6 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)-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethylheptanoic acid is sourced from PubChem (CID 59017698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).