5-[4-(carboxymethyl)phenyl]-2-nonoxybenzoic acid

C24H30O5 — CID 166642571

IUPAC5-[4-(carboxymethyl)phenyl]-2-nonoxybenzoic acid
SMILESCCCCCCCCCOc1ccc(-c2ccc(CC(=O)O)cc2)cc1C(=O)O
InChIInChI=1S/C24H30O5/c1-2-3-4-5-6-7-8-15-29-22-14-13-20(17-21(22)24(27)28)19-11-9-18(10-12-19)16-23(25)26/h9-14,17H,2-8,15-16H2,1H3,(H,25,26)(H,27,28)
InChIKeyZNUFCVFEZWEKRQ-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.81
Rot. Bonds13

About 5-[4-(carboxymethyl)phenyl]-2-nonoxybenzoic acid

5-[4-(carboxymethyl)phenyl]-2-nonoxybenzoic acid (PubChem CID 166642571) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is 5-[4-(carboxymethyl)phenyl]-2-nonoxybenzoic acid.

Molecular Properties

Compound Name5-[4-(carboxymethyl)phenyl]-2-nonoxybenzoic acid
PubChem CID166642571
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name5-[4-(carboxymethyl)phenyl]-2-nonoxybenzoic acid
SMILESCCCCCCCCCOc1ccc(-c2ccc(CC(=O)O)cc2)cc1C(=O)O
InChIInChI=1S/C24H30O5/c1-2-3-4-5-6-7-8-15-29-22-14-13-20(17-21(22)24(27)28)19-11-9-18(10-12-19)16-23(25)26/h9-14,17H,2-8,15-16H2,1H3,(H,25,26)(H,27,28)
InChIKeyZNUFCVFEZWEKRQ-UHFFFAOYSA-N
XLogP5.81
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(carboxymethyl)phenyl]-2-nonoxybenzoic acid?
The IUPAC name of 5-[4-(carboxymethyl)phenyl]-2-nonoxybenzoic acid (CID 166642571) is 5-[4-(carboxymethyl)phenyl]-2-nonoxybenzoic acid.
What is the SMILES notation for 5-[4-(carboxymethyl)phenyl]-2-nonoxybenzoic acid?
The canonical SMILES for 5-[4-(carboxymethyl)phenyl]-2-nonoxybenzoic acid is CCCCCCCCCOc1ccc(-c2ccc(CC(=O)O)cc2)cc1C(=O)O.
What is the InChIKey of 5-[4-(carboxymethyl)phenyl]-2-nonoxybenzoic acid?
The InChIKey is ZNUFCVFEZWEKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O5/c1-2-3-4-5-6-7-8-15-29-22-14-13-20(17-21(22)24(27)28)19-11-9-18(10-12-19)16-23(25)26/h9-14,17H,2-8,15-16H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 5-[4-(carboxymethyl)phenyl]-2-nonoxybenzoic acid?
5-[4-(carboxymethyl)phenyl]-2-nonoxybenzoic acid has a molecular weight of 398.50 g/mol, XLogP of 5.81, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(carboxymethyl)phenyl]-2-nonoxybenzoic acid is sourced from PubChem (CID 166642571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).