7-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6-dimethyl-7-oxoheptanoic acid

C21H26F12O7 — CID 59018823

IUPAC7-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6-dimethyl-7-oxoheptanoic acid
SMILESCCC(CC(C)(CC(C)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)O
InChIInChI=1S/C21H26F12O7/c1-4-11(12(35)36)8-16(3,15(38)39-6-5-34)7-10(2)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)
InChIKeyAGGZKYZMPOSQJR-UHFFFAOYSA-N
MW618.41 g/mol
LogP5.04
Rot. Bonds17

About 7-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6-dimethyl-7-oxoheptanoic acid

7-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6-dimethyl-7-oxoheptanoic acid (PubChem CID 59018823) has the molecular formula C21H26F12O7 and a molecular weight of 618.41 g/mol. Its IUPAC name is 7-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6-dimethyl-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6-dimethyl-7-oxoheptanoic acid
PubChem CID59018823
Molecular FormulaC21H26F12O7
Molecular Weight618.41 g/mol
Exact Mass618.15
IUPAC Name7-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6-dimethyl-7-oxoheptanoic acid
SMILESCCC(CC(C)(CC(C)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)O
InChIInChI=1S/C21H26F12O7/c1-4-11(12(35)36)8-16(3,15(38)39-6-5-34)7-10(2)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)
InChIKeyAGGZKYZMPOSQJR-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'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6-dimethyl-7-oxoheptanoic acid?
The IUPAC name of 7-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6-dimethyl-7-oxoheptanoic acid (CID 59018823) is 7-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6-dimethyl-7-oxoheptanoic acid.
What is the SMILES notation for 7-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6-dimethyl-7-oxoheptanoic acid?
The canonical SMILES for 7-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6-dimethyl-7-oxoheptanoic acid is CCC(CC(C)(CC(C)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)O.
What is the InChIKey of 7-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6-dimethyl-7-oxoheptanoic acid?
The InChIKey is AGGZKYZMPOSQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F12O7/c1-4-11(12(35)36)8-16(3,15(38)39-6-5-34)7-10(2)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 7-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6-dimethyl-7-oxoheptanoic acid?
7-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6-dimethyl-7-oxoheptanoic 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 7-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6-dimethyl-7-oxoheptanoic acid is sourced from PubChem (CID 59018823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).