6-(3,4-dimethylphenoxy)-2,2-dimethylhexanoic acid

C16H24O3 — CID 106714252

IUPAC6-(3,4-dimethylphenoxy)-2,2-dimethylhexanoic acid
SMILESCc1ccc(OCCCCC(C)(C)C(=O)O)cc1C
InChIInChI=1S/C16H24O3/c1-12-7-8-14(11-13(12)2)19-10-6-5-9-16(3,4)15(17)18/h7-8,11H,5-6,9-10H2,1-4H3,(H,17,18)
InChIKeyHLKDXPPUEGLBJC-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.96
Rot. Bonds7

About 6-(3,4-dimethylphenoxy)-2,2-dimethylhexanoic acid

6-(3,4-dimethylphenoxy)-2,2-dimethylhexanoic acid (PubChem CID 106714252) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is 6-(3,4-dimethylphenoxy)-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-(3,4-dimethylphenoxy)-2,2-dimethylhexanoic acid
PubChem CID106714252
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name6-(3,4-dimethylphenoxy)-2,2-dimethylhexanoic acid
SMILESCc1ccc(OCCCCC(C)(C)C(=O)O)cc1C
InChIInChI=1S/C16H24O3/c1-12-7-8-14(11-13(12)2)19-10-6-5-9-16(3,4)15(17)18/h7-8,11H,5-6,9-10H2,1-4H3,(H,17,18)
InChIKeyHLKDXPPUEGLBJC-UHFFFAOYSA-N
XLogP3.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid
CID 83134209
6-(4-iodophenoxy)-2,2-dimethylhexanoic acid
CID 106714309
6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid
CID 106714320
4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623
5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 13050541
5-(3,4-dimethylphenoxy)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063405
2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid
CID 106714337
6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid
CID 107668766
4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047
5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid
CID 22891666
5-(3-fluorophenoxy)-2,2-dimethylpentanoic acid
CID 65255314
3-(3-fluoro-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 107168426

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethylphenoxy)-2,2-dimethylhexanoic acid?
The IUPAC name of 6-(3,4-dimethylphenoxy)-2,2-dimethylhexanoic acid (CID 106714252) is 6-(3,4-dimethylphenoxy)-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-(3,4-dimethylphenoxy)-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-(3,4-dimethylphenoxy)-2,2-dimethylhexanoic acid is Cc1ccc(OCCCCC(C)(C)C(=O)O)cc1C.
What is the InChIKey of 6-(3,4-dimethylphenoxy)-2,2-dimethylhexanoic acid?
The InChIKey is HLKDXPPUEGLBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-12-7-8-14(11-13(12)2)19-10-6-5-9-16(3,4)15(17)18/h7-8,11H,5-6,9-10H2,1-4H3,(H,17,18).
What are the key properties of 6-(3,4-dimethylphenoxy)-2,2-dimethylhexanoic acid?
6-(3,4-dimethylphenoxy)-2,2-dimethylhexanoic acid has a molecular weight of 264.37 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylphenoxy)-2,2-dimethylhexanoic acid is sourced from PubChem (CID 106714252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).