6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4-dimethyloctanoic acid

C21H26F12O7 — CID 59002295

IUPAC6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4-dimethyloctanoic acid
SMILESCCC(CC(C)(CC(C)C(=O)O)C(=O)OCCO)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C21H26F12O7/c1-4-11(8-16(3,7-10(2)12(35)36)15(38)39-6-5-34)13(37)40-9-17(24,25)19(28,29)21(32,33)20(30,31)18(26,27)14(22)23/h10-11,14,34H,4-9H2,1-3H3,(H,35,36)
InChIKeyXAPDNKWMBIJUAF-UHFFFAOYSA-N
MW618.41 g/mol
LogP5.04
Rot. Bonds17

About 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4-dimethyloctanoic acid

6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4-dimethyloctanoic acid (PubChem CID 59002295) has the molecular formula C21H26F12O7 and a molecular weight of 618.41 g/mol. Its IUPAC name is 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4-dimethyloctanoic acid.

Molecular Properties

Compound Name6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4-dimethyloctanoic acid
PubChem CID59002295
Molecular FormulaC21H26F12O7
Molecular Weight618.41 g/mol
Exact Mass618.15
IUPAC Name6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4-dimethyloctanoic acid
SMILESCCC(CC(C)(CC(C)C(=O)O)C(=O)OCCO)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C21H26F12O7/c1-4-11(8-16(3,7-10(2)12(35)36)15(38)39-6-5-34)13(37)40-9-17(24,25)19(28,29)21(32,33)20(30,31)18(26,27)14(22)23/h10-11,14,34H,4-9H2,1-3H3,(H,35,36)
InChIKeyXAPDNKWMBIJUAF-UHFFFAOYSA-N
XLogP5.04
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.41
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4-dimethyloctanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4-dimethyloctanoic acid?
The IUPAC name of 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4-dimethyloctanoic acid (CID 59002295) is 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4-dimethyloctanoic acid.
What is the SMILES notation for 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4-dimethyloctanoic acid?
The canonical SMILES for 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4-dimethyloctanoic acid is CCC(CC(C)(CC(C)C(=O)O)C(=O)OCCO)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4-dimethyloctanoic acid?
The InChIKey is XAPDNKWMBIJUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F12O7/c1-4-11(8-16(3,7-10(2)12(35)36)15(38)39-6-5-34)13(37)40-9-17(24,25)19(28,29)21(32,33)20(30,31)18(26,27)14(22)23/h10-11,14,34H,4-9H2,1-3H3,(H,35,36).
What are the key properties of 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4-dimethyloctanoic acid?
6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4-dimethyloctanoic acid has a molecular weight of 618.41 g/mol, XLogP of 5.04, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4-dimethyloctanoic acid is sourced from PubChem (CID 59002295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).