7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid

C16H24O3 — CID 139937428

IUPAC7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid
SMILESCOc1ccc(CCCCCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C16H24O3/c1-16(2,15(17)18)12-6-4-5-7-13-8-10-14(19-3)11-9-13/h8-11H,4-7,12H2,1-3H3,(H,17,18)
InChIKeyKRIJUNUPJDZLIE-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.91
Rot. Bonds8

About 7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid

7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid (PubChem CID 139937428) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid
PubChem CID139937428
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid
SMILESCOc1ccc(CCCCCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C16H24O3/c1-16(2,15(17)18)12-6-4-5-7-13-8-10-14(19-3)11-9-13/h8-11H,4-7,12H2,1-3H3,(H,17,18)
InChIKeyKRIJUNUPJDZLIE-UHFFFAOYSA-N
XLogP3.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.91
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

7-[4-(6,6-dimethyl-7-oxooctyl)phenyl]-2,2-dimethylheptanoic acid
CID 164594943
1-(6,6-dimethyloctyl)-4-methoxybenzene
CID 54371242
7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid
CID 155770738
5-[4-(4,4-dimethyl-5-oxohexyl)phenyl]-2,2-dimethylpentanoic acid
CID 164595150
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
2,2-dimethyl-7-[4-[4-(1-methylcyclopropyl)butyl]phenyl]heptanoic acid
CID 170139606
2,2-dimethyl-7-[4-[5-(1-methylcyclopropyl)pentyl]phenyl]heptanoic acid
CID 170139630
(2S)-2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid
CID 93380969
(2R)-2-ethyl-2-hydroxy-5-(4-methoxyphenyl)pentanoic acid
CID 66960054
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
7-(4-methoxyphenyl)-2-propan-2-ylheptanoic acid
CID 139937457
2-amino-2-(hydroxymethyl)-5-(4-methoxyphenyl)pentanoic acid
CID 58820292

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid?
The IUPAC name of 7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid (CID 139937428) is 7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid.
What is the SMILES notation for 7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid?
The canonical SMILES for 7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid is COc1ccc(CCCCCC(C)(C)C(=O)O)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid?
The InChIKey is KRIJUNUPJDZLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-16(2,15(17)18)12-6-4-5-7-13-8-10-14(19-3)11-9-13/h8-11H,4-7,12H2,1-3H3,(H,17,18).
What are the key properties of 7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid?
7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid has a molecular weight of 264.37 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid is sourced from PubChem (CID 139937428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).