4-dodecoxycarbonyl-2,2,4,6,6-pentamethyl-7-oxo-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid

C28H49F3O6 — CID 118907084

IUPAC4-dodecoxycarbonyl-2,2,4,6,6-pentamethyl-7-oxo-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid
SMILESCCCCCCCCCCCCOC(=O)C(C)(CC(C)(C)C(=O)O)CC(C)(C)C(=O)OC(C)C(F)(F)F
InChIInChI=1S/C28H49F3O6/c1-8-9-10-11-12-13-14-15-16-17-18-36-24(35)27(7,19-25(3,4)22(32)33)20-26(5,6)23(34)37-21(2)28(29,30)31/h21H,8-20H2,1-7H3,(H,32,33)
InChIKeyOPCPGRSBROOEDM-UHFFFAOYSA-N
MW538.69 g/mol
LogP7.87
Rot. Bonds19

About 4-dodecoxycarbonyl-2,2,4,6,6-pentamethyl-7-oxo-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid

4-dodecoxycarbonyl-2,2,4,6,6-pentamethyl-7-oxo-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid (PubChem CID 118907084) has the molecular formula C28H49F3O6 and a molecular weight of 538.69 g/mol. Its IUPAC name is 4-dodecoxycarbonyl-2,2,4,6,6-pentamethyl-7-oxo-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid.

Molecular Properties

Compound Name4-dodecoxycarbonyl-2,2,4,6,6-pentamethyl-7-oxo-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid
PubChem CID118907084
Molecular FormulaC28H49F3O6
Molecular Weight538.69 g/mol
Exact Mass538.35
IUPAC Name4-dodecoxycarbonyl-2,2,4,6,6-pentamethyl-7-oxo-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid
SMILESCCCCCCCCCCCCOC(=O)C(C)(CC(C)(C)C(=O)O)CC(C)(C)C(=O)OC(C)C(F)(F)F
InChIInChI=1S/C28H49F3O6/c1-8-9-10-11-12-13-14-15-16-17-18-36-24(35)27(7,19-25(3,4)22(32)33)20-26(5,6)23(34)37-21(2)28(29,30)31/h21H,8-20H2,1-7H3,(H,32,33)
InChIKeyOPCPGRSBROOEDM-UHFFFAOYSA-N
XLogP7.87
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
Ethyl 8carboxy-12-acetoxy-17,17,17-trifluoroheptadecanoate
CID 21317557
8-Acetyl-17,17,17-trifluoro-12-hydroxy-8-methylheptadecanoic acid
CID 21397415
1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 23390666
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-tert-butyl 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 4-ethyl-2,2,4-trimethylpentanedioate
CID 57684169
1-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) 5-O-(2,4,4-trimethylpentan-2-yl) 2-ethyl-4-methylpentanedioate
CID 57944861
2-Ethyl-2,4,4-trimethyl-5-oxo-5-(2,2,3-trifluorobutoxy)pentanoic acid
CID 58030966
4-(1-Ethylcyclopentyl)oxycarbonyl-2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyloctanoic acid
CID 58091965
1-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-O-(2,3,3-trimethylbutan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate
CID 58091967
2,6-Dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-4-(2,3,3-trimethylbutan-2-yloxycarbonyl)octanoic acid
CID 58091969

Frequently Asked Questions

What is the IUPAC name of 4-dodecoxycarbonyl-2,2,4,6,6-pentamethyl-7-oxo-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid?
The IUPAC name of 4-dodecoxycarbonyl-2,2,4,6,6-pentamethyl-7-oxo-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid (CID 118907084) is 4-dodecoxycarbonyl-2,2,4,6,6-pentamethyl-7-oxo-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid.
What is the SMILES notation for 4-dodecoxycarbonyl-2,2,4,6,6-pentamethyl-7-oxo-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid?
The canonical SMILES for 4-dodecoxycarbonyl-2,2,4,6,6-pentamethyl-7-oxo-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid is CCCCCCCCCCCCOC(=O)C(C)(CC(C)(C)C(=O)O)CC(C)(C)C(=O)OC(C)C(F)(F)F.
What is the InChIKey of 4-dodecoxycarbonyl-2,2,4,6,6-pentamethyl-7-oxo-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid?
The InChIKey is OPCPGRSBROOEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49F3O6/c1-8-9-10-11-12-13-14-15-16-17-18-36-24(35)27(7,19-25(3,4)22(32)33)20-26(5,6)23(34)37-21(2)28(29,30)31/h21H,8-20H2,1-7H3,(H,32,33).
What are the key properties of 4-dodecoxycarbonyl-2,2,4,6,6-pentamethyl-7-oxo-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid?
4-dodecoxycarbonyl-2,2,4,6,6-pentamethyl-7-oxo-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid has a molecular weight of 538.69 g/mol, XLogP of 7.87, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecoxycarbonyl-2,2,4,6,6-pentamethyl-7-oxo-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid is sourced from PubChem (CID 118907084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).