6,6-dimethyl-7-[4-(trifluoromethyl)phenyl]heptanoic acid

C16H21F3O2 — CID 91192334

IUPAC6,6-dimethyl-7-[4-(trifluoromethyl)phenyl]heptanoic acid
SMILESCC(C)(CCCCC(=O)O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H21F3O2/c1-15(2,10-4-3-5-14(20)21)11-12-6-8-13(9-7-12)16(17,18)19/h6-9H,3-5,10-11H2,1-2H3,(H,20,21)
InChIKeyMKRWSROKXNIWQA-UHFFFAOYSA-N
MW302.34 g/mol
LogP4.92
Rot. Bonds7

About 6,6-dimethyl-7-[4-(trifluoromethyl)phenyl]heptanoic acid

6,6-dimethyl-7-[4-(trifluoromethyl)phenyl]heptanoic acid (PubChem CID 91192334) has the molecular formula C16H21F3O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 6,6-dimethyl-7-[4-(trifluoromethyl)phenyl]heptanoic acid.

Molecular Properties

Compound Name6,6-dimethyl-7-[4-(trifluoromethyl)phenyl]heptanoic acid
PubChem CID91192334
Molecular FormulaC16H21F3O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name6,6-dimethyl-7-[4-(trifluoromethyl)phenyl]heptanoic acid
SMILESCC(C)(CCCCC(=O)O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H21F3O2/c1-15(2,10-4-3-5-14(20)21)11-12-6-8-13(9-7-12)16(17,18)19/h6-9H,3-5,10-11H2,1-2H3,(H,20,21)
InChIKeyMKRWSROKXNIWQA-UHFFFAOYSA-N
XLogP4.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 6,6-dimethyl-7-[4-(trifluoromethyl)phenyl]heptanoic acid?
The IUPAC name of 6,6-dimethyl-7-[4-(trifluoromethyl)phenyl]heptanoic acid (CID 91192334) is 6,6-dimethyl-7-[4-(trifluoromethyl)phenyl]heptanoic acid.
What is the SMILES notation for 6,6-dimethyl-7-[4-(trifluoromethyl)phenyl]heptanoic acid?
The canonical SMILES for 6,6-dimethyl-7-[4-(trifluoromethyl)phenyl]heptanoic acid is CC(C)(CCCCC(=O)O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6,6-dimethyl-7-[4-(trifluoromethyl)phenyl]heptanoic acid?
The InChIKey is MKRWSROKXNIWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O2/c1-15(2,10-4-3-5-14(20)21)11-12-6-8-13(9-7-12)16(17,18)19/h6-9H,3-5,10-11H2,1-2H3,(H,20,21).
What are the key properties of 6,6-dimethyl-7-[4-(trifluoromethyl)phenyl]heptanoic acid?
6,6-dimethyl-7-[4-(trifluoromethyl)phenyl]heptanoic acid has a molecular weight of 302.34 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-7-[4-(trifluoromethyl)phenyl]heptanoic acid is sourced from PubChem (CID 91192334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).