3-[4-(tetradeca-2,3-dienoxymethyl)phenyl]propanoic acid

C24H36O3 — CID 10833116

IUPAC3-[4-(tetradeca-2,3-dienoxymethyl)phenyl]propanoic acid
SMILESCCCCCCCCCCC=C=CCOCc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-27-21-23-16-14-22(15-17-23)18-19-24(25)26/h11,13-17H,2-10,18-21H2,1H3,(H,25,26)
InChIKeyMCMUMOZMOYPFSK-UHFFFAOYSA-N
MW372.55 g/mol
LogP6.46
Rot. Bonds16

About 3-[4-(tetradeca-2,3-dienoxymethyl)phenyl]propanoic acid

3-[4-(tetradeca-2,3-dienoxymethyl)phenyl]propanoic acid (PubChem CID 10833116) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is 3-[4-(tetradeca-2,3-dienoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(tetradeca-2,3-dienoxymethyl)phenyl]propanoic acid
PubChem CID10833116
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name3-[4-(tetradeca-2,3-dienoxymethyl)phenyl]propanoic acid
SMILESCCCCCCCCCCC=C=CCOCc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-27-21-23-16-14-22(15-17-23)18-19-24(25)26/h11,13-17H,2-10,18-21H2,1H3,(H,25,26)
InChIKeyMCMUMOZMOYPFSK-UHFFFAOYSA-N
XLogP6.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[4-(tetradeca-2,3-dienoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(tetradeca-2,3-dienoxymethyl)phenyl]propanoic acid (CID 10833116) is 3-[4-(tetradeca-2,3-dienoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(tetradeca-2,3-dienoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(tetradeca-2,3-dienoxymethyl)phenyl]propanoic acid is CCCCCCCCCCC=C=CCOCc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-(tetradeca-2,3-dienoxymethyl)phenyl]propanoic acid?
The InChIKey is MCMUMOZMOYPFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-27-21-23-16-14-22(15-17-23)18-19-24(25)26/h11,13-17H,2-10,18-21H2,1H3,(H,25,26).
What are the key properties of 3-[4-(tetradeca-2,3-dienoxymethyl)phenyl]propanoic acid?
3-[4-(tetradeca-2,3-dienoxymethyl)phenyl]propanoic acid has a molecular weight of 372.55 g/mol, XLogP of 6.46, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(tetradeca-2,3-dienoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 10833116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).