3-[3-carboxy-5-(3-octadecoxyprop-1-ynyl)phenyl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid

C56H86O6 — CID 139997320

IUPAC3-[3-carboxy-5-(3-octadecoxyprop-1-ynyl)phenyl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid
SMILESCCCCCCCCCCCCCCCCCCOCC#Cc1cc(C(=O)O)cc(-c2cc(C#CCOCCCCCCCCCCCCCCCCCC)cc(C(=O)O)c2)c1
InChIInChI=1S/C56H86O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-61-41-35-37-49-43-51(47-53(45-49)55(57)58)52-44-50(46-54(48-52)56(59)60)38-36-42-62-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-48H,3-34,39-42H2,1-2H3,(H,57,58)(H,59,60)
InChIKeyFYURFOCXHMYWLN-UHFFFAOYSA-N
MW855.30 g/mol
LogP16.01
Rot. Bonds39

About 3-[3-carboxy-5-(3-octadecoxyprop-1-ynyl)phenyl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid

3-[3-carboxy-5-(3-octadecoxyprop-1-ynyl)phenyl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid (PubChem CID 139997320) has the molecular formula C56H86O6 and a molecular weight of 855.30 g/mol. Its IUPAC name is 3-[3-carboxy-5-(3-octadecoxyprop-1-ynyl)phenyl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid.

Molecular Properties

Compound Name3-[3-carboxy-5-(3-octadecoxyprop-1-ynyl)phenyl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid
PubChem CID139997320
Molecular FormulaC56H86O6
Molecular Weight855.30 g/mol
Exact Mass854.64
IUPAC Name3-[3-carboxy-5-(3-octadecoxyprop-1-ynyl)phenyl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid
SMILESCCCCCCCCCCCCCCCCCCOCC#Cc1cc(C(=O)O)cc(-c2cc(C#CCOCCCCCCCCCCCCCCCCCC)cc(C(=O)O)c2)c1
InChIInChI=1S/C56H86O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-61-41-35-37-49-43-51(47-53(45-49)55(57)58)52-44-50(46-54(48-52)56(59)60)38-36-42-62-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-48H,3-34,39-42H2,1-2H3,(H,57,58)(H,59,60)
InChIKeyFYURFOCXHMYWLN-UHFFFAOYSA-N
XLogP16.01
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.30
LogP ≤ 516.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-carboxy-4-(3-octadecoxyprop-1-ynyl)phenyl]propan-2-yl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid
CID 139997241
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
benzoic acid;1-pentoxypentane
CID 70815519
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475
4-hexoxy-3,5-dimethoxybenzoic acid
CID 10265785
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
3-dodec-1-ynylnaphthalene-1,6-dicarboxylic acid
CID 139997250
3,4-di(tridecoxy)benzoic acid
CID 66940296
ethane;4-octoxybenzoic acid
CID 144740890
3-(3-heptoxypropoxy)benzoic acid
CID 63530132

Frequently Asked Questions

What is the IUPAC name of 3-[3-carboxy-5-(3-octadecoxyprop-1-ynyl)phenyl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid?
The IUPAC name of 3-[3-carboxy-5-(3-octadecoxyprop-1-ynyl)phenyl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid (CID 139997320) is 3-[3-carboxy-5-(3-octadecoxyprop-1-ynyl)phenyl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid.
What is the SMILES notation for 3-[3-carboxy-5-(3-octadecoxyprop-1-ynyl)phenyl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid?
The canonical SMILES for 3-[3-carboxy-5-(3-octadecoxyprop-1-ynyl)phenyl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid is CCCCCCCCCCCCCCCCCCOCC#Cc1cc(C(=O)O)cc(-c2cc(C#CCOCCCCCCCCCCCCCCCCCC)cc(C(=O)O)c2)c1.
What is the InChIKey of 3-[3-carboxy-5-(3-octadecoxyprop-1-ynyl)phenyl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid?
The InChIKey is FYURFOCXHMYWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H86O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-61-41-35-37-49-43-51(47-53(45-49)55(57)58)52-44-50(46-54(48-52)56(59)60)38-36-42-62-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-48H,3-34,39-42H2,1-2H3,(H,57,58)(H,59,60).
What are the key properties of 3-[3-carboxy-5-(3-octadecoxyprop-1-ynyl)phenyl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid?
3-[3-carboxy-5-(3-octadecoxyprop-1-ynyl)phenyl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid has a molecular weight of 855.30 g/mol, XLogP of 16.01, 39 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-carboxy-5-(3-octadecoxyprop-1-ynyl)phenyl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid is sourced from PubChem (CID 139997320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).