3-[4-[[(E)-tridec-2-enoxy]methyl]phenyl]propanoic acid

C23H36O3 — CID 10316498

IUPAC3-[4-[[(E)-tridec-2-enoxy]methyl]phenyl]propanoic acid
SMILESCCCCCCCCCC/C=C/COCc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C23H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-19-26-20-22-15-13-21(14-16-22)17-18-23(24)25/h11-16H,2-10,17-20H2,1H3,(H,24,25)/b12-11+
InChIKeyYIOIWUHXZCTWMX-VAWYXSNFSA-N
MW360.54 g/mol
LogP6.31
Rot. Bonds16

About 3-[4-[[(E)-tridec-2-enoxy]methyl]phenyl]propanoic acid

3-[4-[[(E)-tridec-2-enoxy]methyl]phenyl]propanoic acid (PubChem CID 10316498) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is 3-[4-[[(E)-tridec-2-enoxy]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[(E)-tridec-2-enoxy]methyl]phenyl]propanoic acid
PubChem CID10316498
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name3-[4-[[(E)-tridec-2-enoxy]methyl]phenyl]propanoic acid
SMILESCCCCCCCCCC/C=C/COCc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C23H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-19-26-20-22-15-13-21(14-16-22)17-18-23(24)25/h11-16H,2-10,17-20H2,1H3,(H,24,25)/b12-11+
InChIKeyYIOIWUHXZCTWMX-VAWYXSNFSA-N
XLogP6.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(E)-tridec-2-enoxy]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[(E)-tridec-2-enoxy]methyl]phenyl]propanoic acid (CID 10316498) is 3-[4-[[(E)-tridec-2-enoxy]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[(E)-tridec-2-enoxy]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[(E)-tridec-2-enoxy]methyl]phenyl]propanoic acid is CCCCCCCCCC/C=C/COCc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[[(E)-tridec-2-enoxy]methyl]phenyl]propanoic acid?
The InChIKey is YIOIWUHXZCTWMX-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-19-26-20-22-15-13-21(14-16-22)17-18-23(24)25/h11-16H,2-10,17-20H2,1H3,(H,24,25)/b12-11+.
What are the key properties of 3-[4-[[(E)-tridec-2-enoxy]methyl]phenyl]propanoic acid?
3-[4-[[(E)-tridec-2-enoxy]methyl]phenyl]propanoic acid has a molecular weight of 360.54 g/mol, XLogP of 6.31, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(E)-tridec-2-enoxy]methyl]phenyl]propanoic acid is sourced from PubChem (CID 10316498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).