8-acetyl-17,17,17-trifluoro-12-hydroxy-8-methylheptadecanoic acid

C20H35F3O4 — CID 21397415

IUPAC8-acetyl-17,17,17-trifluoro-12-hydroxy-8-methylheptadecanoic acid
SMILESCC(=O)C(C)(CCCCCCC(=O)O)CCCC(O)CCCCC(F)(F)F
InChIInChI=1S/C20H35F3O4/c1-16(24)19(2,13-7-4-3-5-12-18(26)27)14-9-11-17(25)10-6-8-15-20(21,22)23/h17,25H,3-15H2,1-2H3,(H,26,27)
InChIKeyIXZFAQUVDBYHHB-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.66
Rot. Bonds16

About 8-acetyl-17,17,17-trifluoro-12-hydroxy-8-methylheptadecanoic acid

8-acetyl-17,17,17-trifluoro-12-hydroxy-8-methylheptadecanoic acid (PubChem CID 21397415) has the molecular formula C20H35F3O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 8-acetyl-17,17,17-trifluoro-12-hydroxy-8-methylheptadecanoic acid.

Molecular Properties

Compound Name8-acetyl-17,17,17-trifluoro-12-hydroxy-8-methylheptadecanoic acid
PubChem CID21397415
Molecular FormulaC20H35F3O4
Molecular Weight396.49 g/mol
Exact Mass396.25
IUPAC Name8-acetyl-17,17,17-trifluoro-12-hydroxy-8-methylheptadecanoic acid
SMILESCC(=O)C(C)(CCCCCCC(=O)O)CCCC(O)CCCCC(F)(F)F
InChIInChI=1S/C20H35F3O4/c1-16(24)19(2,13-7-4-3-5-12-18(26)27)14-9-11-17(25)10-6-8-15-20(21,22)23/h17,25H,3-15H2,1-2H3,(H,26,27)
InChIKeyIXZFAQUVDBYHHB-UHFFFAOYSA-N
XLogP5.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-17,17,17-trifluoro-12-hydroxy-8-methylheptadecanoic acid?
The IUPAC name of 8-acetyl-17,17,17-trifluoro-12-hydroxy-8-methylheptadecanoic acid (CID 21397415) is 8-acetyl-17,17,17-trifluoro-12-hydroxy-8-methylheptadecanoic acid.
What is the SMILES notation for 8-acetyl-17,17,17-trifluoro-12-hydroxy-8-methylheptadecanoic acid?
The canonical SMILES for 8-acetyl-17,17,17-trifluoro-12-hydroxy-8-methylheptadecanoic acid is CC(=O)C(C)(CCCCCCC(=O)O)CCCC(O)CCCCC(F)(F)F.
What is the InChIKey of 8-acetyl-17,17,17-trifluoro-12-hydroxy-8-methylheptadecanoic acid?
The InChIKey is IXZFAQUVDBYHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35F3O4/c1-16(24)19(2,13-7-4-3-5-12-18(26)27)14-9-11-17(25)10-6-8-15-20(21,22)23/h17,25H,3-15H2,1-2H3,(H,26,27).
What are the key properties of 8-acetyl-17,17,17-trifluoro-12-hydroxy-8-methylheptadecanoic acid?
8-acetyl-17,17,17-trifluoro-12-hydroxy-8-methylheptadecanoic acid has a molecular weight of 396.49 g/mol, XLogP of 5.66, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-17,17,17-trifluoro-12-hydroxy-8-methylheptadecanoic acid is sourced from PubChem (CID 21397415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).