4-[4-(4-carboxyphenyl)-3,4-dimethylhexan-3-yl]benzoic acid

C22H26O4 — CID 21419765

IUPAC4-[4-(4-carboxyphenyl)-3,4-dimethylhexan-3-yl]benzoic acid
SMILESCCC(C)(c1ccc(C(=O)O)cc1)C(C)(CC)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H26O4/c1-5-21(3,17-11-7-15(8-12-17)19(23)24)22(4,6-2)18-13-9-16(10-14-18)20(25)26/h7-14H,5-6H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyIZYOBHJKOSYEGI-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.12
Rot. Bonds7

About 4-[4-(4-carboxyphenyl)-3,4-dimethylhexan-3-yl]benzoic acid

4-[4-(4-carboxyphenyl)-3,4-dimethylhexan-3-yl]benzoic acid (PubChem CID 21419765) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-[4-(4-carboxyphenyl)-3,4-dimethylhexan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-carboxyphenyl)-3,4-dimethylhexan-3-yl]benzoic acid
PubChem CID21419765
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name4-[4-(4-carboxyphenyl)-3,4-dimethylhexan-3-yl]benzoic acid
SMILESCCC(C)(c1ccc(C(=O)O)cc1)C(C)(CC)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H26O4/c1-5-21(3,17-11-7-15(8-12-17)19(23)24)22(4,6-2)18-13-9-16(10-14-18)20(25)26/h7-14H,5-6H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyIZYOBHJKOSYEGI-UHFFFAOYSA-N
XLogP5.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate
CID 139675985
4-tert-butylbenzoic acid;copper
CID 67780260
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
4-but-1-en-2-ylbenzoic acid
CID 69283936
propanoic acid;terephthalic acid
CID 158352815
CID 175176965
CID 175176965
4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoic acid
CID 83959683
terephthalic acid
CID 160582437
1-[3,4-dimethyl-4-(4-methylphenyl)hexan-3-yl]-4-methylbenzene
CID 22277896
4-(1-amino-1-hydroxyethyl)benzoic acid
CID 118177730
4-[4-[2-[4-(4-carboxyphenyl)phenyl]propan-2-yl]phenyl]benzoic acid
CID 158031845

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-carboxyphenyl)-3,4-dimethylhexan-3-yl]benzoic acid?
The IUPAC name of 4-[4-(4-carboxyphenyl)-3,4-dimethylhexan-3-yl]benzoic acid (CID 21419765) is 4-[4-(4-carboxyphenyl)-3,4-dimethylhexan-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-(4-carboxyphenyl)-3,4-dimethylhexan-3-yl]benzoic acid?
The canonical SMILES for 4-[4-(4-carboxyphenyl)-3,4-dimethylhexan-3-yl]benzoic acid is CCC(C)(c1ccc(C(=O)O)cc1)C(C)(CC)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-(4-carboxyphenyl)-3,4-dimethylhexan-3-yl]benzoic acid?
The InChIKey is IZYOBHJKOSYEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-5-21(3,17-11-7-15(8-12-17)19(23)24)22(4,6-2)18-13-9-16(10-14-18)20(25)26/h7-14H,5-6H2,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 4-[4-(4-carboxyphenyl)-3,4-dimethylhexan-3-yl]benzoic acid?
4-[4-(4-carboxyphenyl)-3,4-dimethylhexan-3-yl]benzoic acid has a molecular weight of 354.45 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-carboxyphenyl)-3,4-dimethylhexan-3-yl]benzoic acid is sourced from PubChem (CID 21419765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).