3-[[3-(2-carboxyethyl)-4-decoxyphenyl]methyl]benzoic acid

C27H36O5 — CID 14739683

IUPAC3-[[3-(2-carboxyethyl)-4-decoxyphenyl]methyl]benzoic acid
SMILESCCCCCCCCCCOc1ccc(Cc2cccc(C(=O)O)c2)cc1CCC(=O)O
InChIInChI=1S/C27H36O5/c1-2-3-4-5-6-7-8-9-17-32-25-15-13-22(19-23(25)14-16-26(28)29)18-21-11-10-12-24(20-21)27(30)31/h10-13,15,19-20H,2-9,14,16-18H2,1H3,(H,28,29)(H,30,31)
InChIKeyPSLYQUXFVDAZPL-UHFFFAOYSA-N
MW440.58 g/mol
LogP6.51
Rot. Bonds16

About 3-[[3-(2-carboxyethyl)-4-decoxyphenyl]methyl]benzoic acid

3-[[3-(2-carboxyethyl)-4-decoxyphenyl]methyl]benzoic acid (PubChem CID 14739683) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is 3-[[3-(2-carboxyethyl)-4-decoxyphenyl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(2-carboxyethyl)-4-decoxyphenyl]methyl]benzoic acid
PubChem CID14739683
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name3-[[3-(2-carboxyethyl)-4-decoxyphenyl]methyl]benzoic acid
SMILESCCCCCCCCCCOc1ccc(Cc2cccc(C(=O)O)c2)cc1CCC(=O)O
InChIInChI=1S/C27H36O5/c1-2-3-4-5-6-7-8-9-17-32-25-15-13-22(19-23(25)14-16-26(28)29)18-21-11-10-12-24(20-21)27(30)31/h10-13,15,19-20H,2-9,14,16-18H2,1H3,(H,28,29)(H,30,31)
InChIKeyPSLYQUXFVDAZPL-UHFFFAOYSA-N
XLogP6.51
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 56.51
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 3-[[3-(2-carboxyethyl)-4-decoxyphenyl]methyl]benzoic acid?
The IUPAC name of 3-[[3-(2-carboxyethyl)-4-decoxyphenyl]methyl]benzoic acid (CID 14739683) is 3-[[3-(2-carboxyethyl)-4-decoxyphenyl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-(2-carboxyethyl)-4-decoxyphenyl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-(2-carboxyethyl)-4-decoxyphenyl]methyl]benzoic acid is CCCCCCCCCCOc1ccc(Cc2cccc(C(=O)O)c2)cc1CCC(=O)O.
What is the InChIKey of 3-[[3-(2-carboxyethyl)-4-decoxyphenyl]methyl]benzoic acid?
The InChIKey is PSLYQUXFVDAZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O5/c1-2-3-4-5-6-7-8-9-17-32-25-15-13-22(19-23(25)14-16-26(28)29)18-21-11-10-12-24(20-21)27(30)31/h10-13,15,19-20H,2-9,14,16-18H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 3-[[3-(2-carboxyethyl)-4-decoxyphenyl]methyl]benzoic acid?
3-[[3-(2-carboxyethyl)-4-decoxyphenyl]methyl]benzoic acid has a molecular weight of 440.58 g/mol, XLogP of 6.51, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-carboxyethyl)-4-decoxyphenyl]methyl]benzoic acid is sourced from PubChem (CID 14739683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).