2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,2-dimethyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid

C22H28F12O7 — CID 59017672

IUPAC2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,2-dimethyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid
SMILESCCC(C)(CC(CC(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/C22H28F12O7/c1-5-17(4,15(39)40-7-6-35)9-11(12(36)37)8-16(2,3)14(38)41-10-18(25,26)20(29,30)22(33,34)21(31,32)19(27,28)13(23)24/h11,13,35H,5-10H2,1-4H3,(H,36,37)
InChIKeyAHGQLXAXLFBTRT-UHFFFAOYSA-N
MW632.44 g/mol
LogP5.43
Rot. Bonds17

About 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,2-dimethyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid

2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,2-dimethyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid (PubChem CID 59017672) has the molecular formula C22H28F12O7 and a molecular weight of 632.44 g/mol. Its IUPAC name is 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,2-dimethyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid.

Molecular Properties

Compound Name2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,2-dimethyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid
PubChem CID59017672
Molecular FormulaC22H28F12O7
Molecular Weight632.44 g/mol
Exact Mass632.16
IUPAC Name2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,2-dimethyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid
SMILESCCC(C)(CC(CC(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/C22H28F12O7/c1-5-17(4,15(39)40-7-6-35)9-11(12(36)37)8-16(2,3)14(38)41-10-18(25,26)20(29,30)22(33,34)21(31,32)19(27,28)13(23)24/h11,13,35H,5-10H2,1-4H3,(H,36,37)
InChIKeyAHGQLXAXLFBTRT-UHFFFAOYSA-N
XLogP5.43
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.44
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,2-dimethyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

Diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate
CID 10346579
5-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1-O-(2-methoxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 21136784
2-[2-(3,3,4,4,5,5-Hexafluoropentoxycarbonyl)butyl]-4-methylpentanedioic acid
CID 23557981
2-[3-(2-Hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)hexanoic acid
CID 23569596
1-O-(2-hydroxyethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 23593426
1-O,3-O-dimethyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 1-methylheptane-1,3,5-tricarboxylate
CID 57773471
5-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate
CID 57831869
1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4-dimethylpentanedioate
CID 58426019
6-(2,2-Difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyloctanoic acid
CID 58472061
6-(2,2-Difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,4-dimethyloctanoic acid
CID 58472065
1-O-[2-[2-[2-[2-[3-(3-hydroxypropoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl) 4-ethyl-2-methylpentanedioate
CID 58676073
4-(1-Ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyl-6-(2,2,3,3,3-pentafluoropropoxycarbonyl)octanoic acid
CID 58747476

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,2-dimethyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid?
The IUPAC name of 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,2-dimethyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid (CID 59017672) is 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,2-dimethyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid.
What is the SMILES notation for 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,2-dimethyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid?
The canonical SMILES for 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,2-dimethyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid is CCC(C)(CC(CC(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 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,2-dimethyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid?
The InChIKey is AHGQLXAXLFBTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F12O7/c1-5-17(4,15(39)40-7-6-35)9-11(12(36)37)8-16(2,3)14(38)41-10-18(25,26)20(29,30)22(33,34)21(31,32)19(27,28)13(23)24/h11,13,35H,5-10H2,1-4H3,(H,36,37).
What are the key properties of 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,2-dimethyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid?
2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,2-dimethyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid has a molecular weight of 632.44 g/mol, XLogP of 5.43, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,2-dimethyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid is sourced from PubChem (CID 59017672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).