3,4,5-tris(tetradeca-11,13-dienoxy)benzoic acid

C49H78O5 — CID 86615119

IUPAC3,4,5-tris(tetradeca-11,13-dienoxy)benzoic acid
SMILESC=CC=CCCCCCCCCCCOc1cc(C(=O)O)cc(OCCCCCCCCCCC=CC=C)c1OCCCCCCCCCCC=CC=C
InChIInChI=1S/C49H78O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-52-46-43-45(49(50)51)44-47(53-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48(46)54-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-12,43-44H,1-3,13-42H2,(H,50,51)
InChIKeyNLYHXECTYODGHZ-UHFFFAOYSA-N
MW747.16 g/mol
LogP15.28
Rot. Bonds40

About 3,4,5-tris(tetradeca-11,13-dienoxy)benzoic acid

3,4,5-tris(tetradeca-11,13-dienoxy)benzoic acid (PubChem CID 86615119) has the molecular formula C49H78O5 and a molecular weight of 747.16 g/mol. Its IUPAC name is 3,4,5-tris(tetradeca-11,13-dienoxy)benzoic acid.

Molecular Properties

Compound Name3,4,5-tris(tetradeca-11,13-dienoxy)benzoic acid
PubChem CID86615119
Molecular FormulaC49H78O5
Molecular Weight747.16 g/mol
Exact Mass746.58
IUPAC Name3,4,5-tris(tetradeca-11,13-dienoxy)benzoic acid
SMILESC=CC=CCCCCCCCCCCOc1cc(C(=O)O)cc(OCCCCCCCCCCC=CC=C)c1OCCCCCCCCCCC=CC=C
InChIInChI=1S/C49H78O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-52-46-43-45(49(50)51)44-47(53-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48(46)54-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-12,43-44H,1-3,13-42H2,(H,50,51)
InChIKeyNLYHXECTYODGHZ-UHFFFAOYSA-N
XLogP15.28
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.16
LogP ≤ 515.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-tris(tetradeca-11,13-dienoxy)benzoic acid?
The IUPAC name of 3,4,5-tris(tetradeca-11,13-dienoxy)benzoic acid (CID 86615119) is 3,4,5-tris(tetradeca-11,13-dienoxy)benzoic acid.
What is the SMILES notation for 3,4,5-tris(tetradeca-11,13-dienoxy)benzoic acid?
The canonical SMILES for 3,4,5-tris(tetradeca-11,13-dienoxy)benzoic acid is C=CC=CCCCCCCCCCCOc1cc(C(=O)O)cc(OCCCCCCCCCCC=CC=C)c1OCCCCCCCCCCC=CC=C.
What is the InChIKey of 3,4,5-tris(tetradeca-11,13-dienoxy)benzoic acid?
The InChIKey is NLYHXECTYODGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H78O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-52-46-43-45(49(50)51)44-47(53-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48(46)54-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-12,43-44H,1-3,13-42H2,(H,50,51).
What are the key properties of 3,4,5-tris(tetradeca-11,13-dienoxy)benzoic acid?
3,4,5-tris(tetradeca-11,13-dienoxy)benzoic acid has a molecular weight of 747.16 g/mol, XLogP of 15.28, 40 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tris(tetradeca-11,13-dienoxy)benzoic acid is sourced from PubChem (CID 86615119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).