2-[2-(6,6-dimethylheptyl)phenoxy]-2-methylpropanoic acid

C19H30O3 — CID 175074587

IUPAC2-[2-(6,6-dimethylheptyl)phenoxy]-2-methylpropanoic acid
SMILESCC(C)(C)CCCCCc1ccccc1OC(C)(C)C(=O)O
InChIInChI=1S/C19H30O3/c1-18(2,3)14-10-6-7-11-15-12-8-9-13-16(15)22-19(4,5)17(20)21/h8-9,12-13H,6-7,10-11,14H2,1-5H3,(H,20,21)
InChIKeyARXQNARAYGXWLY-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.08
Rot. Bonds8

About 2-[2-(6,6-dimethylheptyl)phenoxy]-2-methylpropanoic acid

2-[2-(6,6-dimethylheptyl)phenoxy]-2-methylpropanoic acid (PubChem CID 175074587) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-[2-(6,6-dimethylheptyl)phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(6,6-dimethylheptyl)phenoxy]-2-methylpropanoic acid
PubChem CID175074587
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name2-[2-(6,6-dimethylheptyl)phenoxy]-2-methylpropanoic acid
SMILESCC(C)(C)CCCCCc1ccccc1OC(C)(C)C(=O)O
InChIInChI=1S/C19H30O3/c1-18(2,3)14-10-6-7-11-15-12-8-9-13-16(15)22-19(4,5)17(20)21/h8-9,12-13H,6-7,10-11,14H2,1-5H3,(H,20,21)
InChIKeyARXQNARAYGXWLY-UHFFFAOYSA-N
XLogP5.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.08
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

2-[2-(3-amino-3-oxopropyl)phenoxy]-2-methylpropanoic acid
CID 67408268
5-[2-(4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanoic acid
CID 157308896
8-[2-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethyloctanoic acid;7-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylhexanoic acid;8-[2-(7-carboxy-7-methyloctyl)phenyl]-2,2-dimethyloctanoic acid;5-[2-(4-carboxy-4-methylpentyl)phenyl]-2,2-dimethylpentanoic acid;methane
CID 167622664
7-(2-methoxyphenyl)heptanoic acid
CID 59451681
8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid
CID 164594987
5-(2-methoxyphenyl)pentanoic acid
CID 25050817
1-[4-[2-(5,5-dimethylhexyl)phenyl]butyl]cyclopropane-1-carboxylic acid;7-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylhexanoic acid;7-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethylheptanoic acid;8-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethyloctanoic acid
CID 157481665
6-[2-(5-cyclopropylpentyl)phenyl]-2,2-dimethylhexanoic acid
CID 166652827
2-methyl-2-(2-methylsulfonylphenoxy)propanoic acid
CID 66887294
2-(6,6-dimethylheptyl)-1-(5,5-dimethylhexyl)-3-methylbenzene
CID 164595058
27,27-dimethyloctacosylbenzene
CID 140589361
3-(2-pentylphenoxy)-3-sulfanylhexanoic acid
CID 57244034

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,6-dimethylheptyl)phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-(6,6-dimethylheptyl)phenoxy]-2-methylpropanoic acid (CID 175074587) is 2-[2-(6,6-dimethylheptyl)phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(6,6-dimethylheptyl)phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(6,6-dimethylheptyl)phenoxy]-2-methylpropanoic acid is CC(C)(C)CCCCCc1ccccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[2-(6,6-dimethylheptyl)phenoxy]-2-methylpropanoic acid?
The InChIKey is ARXQNARAYGXWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-18(2,3)14-10-6-7-11-15-12-8-9-13-16(15)22-19(4,5)17(20)21/h8-9,12-13H,6-7,10-11,14H2,1-5H3,(H,20,21).
What are the key properties of 2-[2-(6,6-dimethylheptyl)phenoxy]-2-methylpropanoic acid?
2-[2-(6,6-dimethylheptyl)phenoxy]-2-methylpropanoic acid has a molecular weight of 306.45 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,6-dimethylheptyl)phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 175074587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).