2-[4-(carboxymethyl)-2-hexylphenyl]benzoic acid

C21H24O4 — CID 67939867

IUPAC2-[4-(carboxymethyl)-2-hexylphenyl]benzoic acid
SMILESCCCCCCc1cc(CC(=O)O)ccc1-c1ccccc1C(=O)O
InChIInChI=1S/C21H24O4/c1-2-3-4-5-8-16-13-15(14-20(22)23)11-12-17(16)18-9-6-7-10-19(18)21(24)25/h6-7,9-13H,2-5,8,14H2,1H3,(H,22,23)(H,24,25)
InChIKeyAJPFMMIGNNFAOR-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.80
Rot. Bonds9

About 2-[4-(carboxymethyl)-2-hexylphenyl]benzoic acid

2-[4-(carboxymethyl)-2-hexylphenyl]benzoic acid (PubChem CID 67939867) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-2-hexylphenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-2-hexylphenyl]benzoic acid
PubChem CID67939867
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name2-[4-(carboxymethyl)-2-hexylphenyl]benzoic acid
SMILESCCCCCCc1cc(CC(=O)O)ccc1-c1ccccc1C(=O)O
InChIInChI=1S/C21H24O4/c1-2-3-4-5-8-16-13-15(14-20(22)23)11-12-17(16)18-9-6-7-10-19(18)21(24)25/h6-7,9-13H,2-5,8,14H2,1H3,(H,22,23)(H,24,25)
InChIKeyAJPFMMIGNNFAOR-UHFFFAOYSA-N
XLogP4.80
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-octylphenyl)benzoic acid
CID 23035037
2-(4-methyl-3-pentadecylphenyl)acetic acid
CID 141255119
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
2-(3-amino-4-pentylphenyl)acetic acid
CID 123348759
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
2-(3-octadecyl-4-propan-2-ylphenyl)acetic acid
CID 141255140
decane;phthalic acid
CID 158763790
2-[5-butyl-2-(2-carboxyphenyl)-3-ethylphenyl]benzoic acid
CID 151639157
dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid
CID 174759493
3-dodecyl-4-phenylbenzoic acid
CID 19933758

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-2-hexylphenyl]benzoic acid?
The IUPAC name of 2-[4-(carboxymethyl)-2-hexylphenyl]benzoic acid (CID 67939867) is 2-[4-(carboxymethyl)-2-hexylphenyl]benzoic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-2-hexylphenyl]benzoic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-2-hexylphenyl]benzoic acid is CCCCCCc1cc(CC(=O)O)ccc1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-(carboxymethyl)-2-hexylphenyl]benzoic acid?
The InChIKey is AJPFMMIGNNFAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-2-3-4-5-8-16-13-15(14-20(22)23)11-12-17(16)18-9-6-7-10-19(18)21(24)25/h6-7,9-13H,2-5,8,14H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[4-(carboxymethyl)-2-hexylphenyl]benzoic acid?
2-[4-(carboxymethyl)-2-hexylphenyl]benzoic acid has a molecular weight of 340.42 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-2-hexylphenyl]benzoic acid is sourced from PubChem (CID 67939867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).