8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid

C58H88O10 — CID 101162406

IUPAC8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid
SMILESCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCCCC(=O)O)c(OCCCCCCCC(=O)O)cc3c2cc1OCCCCCC
InChIInChI=1S/C58H88O10/c1-5-9-13-25-33-63-51-39-45-46-40-52(64-34-26-14-10-6-2)54(66-36-28-16-12-8-4)42-48(46)50-44-56(68-38-30-22-18-20-24-32-58(61)62)55(67-37-29-21-17-19-23-31-57(59)60)43-49(50)47(45)41-53(51)65-35-27-15-11-7-3/h39-44H,5-38H2,1-4H3,(H,59,60)(H,61,62)
InChIKeyDDWZBHULYZDKDJ-UHFFFAOYSA-N
MW945.33 g/mol
LogP16.59
Rot. Bonds42

About 8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid

8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid (PubChem CID 101162406) has the molecular formula C58H88O10 and a molecular weight of 945.33 g/mol. Its IUPAC name is 8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid.

Molecular Properties

Compound Name8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid
PubChem CID101162406
Molecular FormulaC58H88O10
Molecular Weight945.33 g/mol
Exact Mass944.64
IUPAC Name8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid
SMILESCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCCCC(=O)O)c(OCCCCCCCC(=O)O)cc3c2cc1OCCCCCC
InChIInChI=1S/C58H88O10/c1-5-9-13-25-33-63-51-39-45-46-40-52(64-34-26-14-10-6-2)54(66-36-28-16-12-8-4)42-48(46)50-44-56(68-38-30-22-18-20-24-32-58(61)62)55(67-37-29-21-17-19-23-31-57(59)60)43-49(50)47(45)41-53(51)65-35-27-15-11-7-3/h39-44H,5-38H2,1-4H3,(H,59,60)(H,61,62)
InChIKeyDDWZBHULYZDKDJ-UHFFFAOYSA-N
XLogP16.59
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.33
LogP ≤ 516.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-[3-(4-carboxybutyl)-6,7,10,11-tetrahexoxytriphenylen-2-yl]pentanoic acid
CID 101357364
bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate
CID 100981961
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
4-(3,4-dihexadecoxyphenyl)butanoic acid
CID 70560889
8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol
CID 141224322
acetic acid;3,6,7,10,11-pentapentoxytriphenylen-2-ol
CID 71318088
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate
CID 86346201
heptanoic acid;indigane
CID 173230324

Frequently Asked Questions

What is the IUPAC name of 8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid?
The IUPAC name of 8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid (CID 101162406) is 8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid.
What is the SMILES notation for 8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid?
The canonical SMILES for 8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid is CCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCCCC(=O)O)c(OCCCCCCCC(=O)O)cc3c2cc1OCCCCCC.
What is the InChIKey of 8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid?
The InChIKey is DDWZBHULYZDKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H88O10/c1-5-9-13-25-33-63-51-39-45-46-40-52(64-34-26-14-10-6-2)54(66-36-28-16-12-8-4)42-48(46)50-44-56(68-38-30-22-18-20-24-32-58(61)62)55(67-37-29-21-17-19-23-31-57(59)60)43-49(50)47(45)41-53(51)65-35-27-15-11-7-3/h39-44H,5-38H2,1-4H3,(H,59,60)(H,61,62).
What are the key properties of 8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid?
8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid has a molecular weight of 945.33 g/mol, XLogP of 16.59, 42 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid is sourced from PubChem (CID 101162406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).