2-[2-[2-carboxy-4-(3-octadecoxyprop-1-ynyl)phenyl]propan-2-yl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid

C59H92O6 — CID 139997241

IUPAC2-[2-[2-carboxy-4-(3-octadecoxyprop-1-ynyl)phenyl]propan-2-yl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid
SMILESCCCCCCCCCCCCCCCCCCOCC#Cc1ccc(C(C)(C)c2ccc(C#CCOCCCCCCCCCCCCCCCCCC)cc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C59H92O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45-64-47-37-39-51-41-43-55(53(49-51)57(60)61)59(3,4)56-44-42-52(50-54(56)58(62)63)40-38-48-65-46-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h41-44,49-50H,5-36,45-48H2,1-4H3,(H,60,61)(H,62,63)
InChIKeyGCPRWAUNDFEFJM-UHFFFAOYSA-N
MW897.38 g/mol
LogP16.67
Rot. Bonds40

About 2-[2-[2-carboxy-4-(3-octadecoxyprop-1-ynyl)phenyl]propan-2-yl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid

2-[2-[2-carboxy-4-(3-octadecoxyprop-1-ynyl)phenyl]propan-2-yl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid (PubChem CID 139997241) has the molecular formula C59H92O6 and a molecular weight of 897.38 g/mol. Its IUPAC name is 2-[2-[2-carboxy-4-(3-octadecoxyprop-1-ynyl)phenyl]propan-2-yl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid.

Molecular Properties

Compound Name2-[2-[2-carboxy-4-(3-octadecoxyprop-1-ynyl)phenyl]propan-2-yl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid
PubChem CID139997241
Molecular FormulaC59H92O6
Molecular Weight897.38 g/mol
Exact Mass896.69
IUPAC Name2-[2-[2-carboxy-4-(3-octadecoxyprop-1-ynyl)phenyl]propan-2-yl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid
SMILESCCCCCCCCCCCCCCCCCCOCC#Cc1ccc(C(C)(C)c2ccc(C#CCOCCCCCCCCCCCCCCCCCC)cc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C59H92O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45-64-47-37-39-51-41-43-55(53(49-51)57(60)61)59(3,4)56-44-42-52(50-54(56)58(62)63)40-38-48-65-46-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h41-44,49-50H,5-36,45-48H2,1-4H3,(H,60,61)(H,62,63)
InChIKeyGCPRWAUNDFEFJM-UHFFFAOYSA-N
XLogP16.67
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.38
LogP ≤ 516.67
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

3-[3-carboxy-5-(3-octadecoxyprop-1-ynyl)phenyl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid
CID 139997320
3-dodec-1-ynylnaphthalene-1,6-dicarboxylic acid
CID 139997250
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
2-hydroxy-5-[2-(6-pentoxynaphthalen-2-yl)ethynyl]benzoic acid
CID 167443077
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
2-octadecoxyterephthalic acid
CID 142668937
2-(2-pentoxyethoxycarbonyl)terephthalic acid
CID 68842974
2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid
CID 141493838
decane;phthalic acid
CID 158763790
benzoic acid;1-pentoxypentane
CID 70815519
2-(3-dodec-1-ynylphenoxy)terephthalic acid
CID 139997277
4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid
CID 139987206

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-carboxy-4-(3-octadecoxyprop-1-ynyl)phenyl]propan-2-yl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid?
The IUPAC name of 2-[2-[2-carboxy-4-(3-octadecoxyprop-1-ynyl)phenyl]propan-2-yl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid (CID 139997241) is 2-[2-[2-carboxy-4-(3-octadecoxyprop-1-ynyl)phenyl]propan-2-yl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid.
What is the SMILES notation for 2-[2-[2-carboxy-4-(3-octadecoxyprop-1-ynyl)phenyl]propan-2-yl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid?
The canonical SMILES for 2-[2-[2-carboxy-4-(3-octadecoxyprop-1-ynyl)phenyl]propan-2-yl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid is CCCCCCCCCCCCCCCCCCOCC#Cc1ccc(C(C)(C)c2ccc(C#CCOCCCCCCCCCCCCCCCCCC)cc2C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 2-[2-[2-carboxy-4-(3-octadecoxyprop-1-ynyl)phenyl]propan-2-yl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid?
The InChIKey is GCPRWAUNDFEFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H92O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45-64-47-37-39-51-41-43-55(53(49-51)57(60)61)59(3,4)56-44-42-52(50-54(56)58(62)63)40-38-48-65-46-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h41-44,49-50H,5-36,45-48H2,1-4H3,(H,60,61)(H,62,63).
What are the key properties of 2-[2-[2-carboxy-4-(3-octadecoxyprop-1-ynyl)phenyl]propan-2-yl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid?
2-[2-[2-carboxy-4-(3-octadecoxyprop-1-ynyl)phenyl]propan-2-yl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid has a molecular weight of 897.38 g/mol, XLogP of 16.67, 40 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-carboxy-4-(3-octadecoxyprop-1-ynyl)phenyl]propan-2-yl]-5-(3-octadecoxyprop-1-ynyl)benzoic acid is sourced from PubChem (CID 139997241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).