6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid

C66H106O28 — CID 102514507

IUPAC6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)O
InChIInChI=1S/C66H106O28/c67-53(68)27-1-3-29-55(71)83-41-15-17-43-85-57(73)31-5-7-33-59(75)87-45-19-21-47-89-61(77)35-9-11-37-63(79)91-49-23-25-51-93-65(81)39-13-14-40-66(82)94-52-26-24-50-92-64(80)38-12-10-36-62(78)90-48-22-20-46-88-60(76)34-8-6-32-58(74)86-44-18-16-42-84-56(72)30-4-2-28-54(69)70/h1-52H2,(H,67,68)(H,69,70)
InChIKeyZDOLBNOILOCOHN-UHFFFAOYSA-N
MW1347.55 g/mol
LogP9.28
Rot. Bonds65

About 6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid

6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid (PubChem CID 102514507) has the molecular formula C66H106O28 and a molecular weight of 1347.55 g/mol. Its IUPAC name is 6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid
PubChem CID102514507
Molecular FormulaC66H106O28
Molecular Weight1347.55 g/mol
Exact Mass1346.69
IUPAC Name6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)O
InChIInChI=1S/C66H106O28/c67-53(68)27-1-3-29-55(71)83-41-15-17-43-85-57(73)31-5-7-33-59(75)87-45-19-21-47-89-61(77)35-9-11-37-63(79)91-49-23-25-51-93-65(81)39-13-14-40-66(82)94-52-26-24-50-92-64(80)38-12-10-36-62(78)90-48-22-20-46-88-60(76)34-8-6-32-58(74)86-44-18-16-42-84-56(72)30-4-2-28-54(69)70/h1-52H2,(H,67,68)(H,69,70)
InChIKeyZDOLBNOILOCOHN-UHFFFAOYSA-N
XLogP9.28
TPSA390.20 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds65
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.55
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid with MolForge

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Related Compounds

18-(9-carboxynonanoyloxy)octadecanoic acid
CID 87097649
6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid
CID 101096929
6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol
CID 87078345
5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid
CID 18380135
8-(7-hydroxyheptoxy)-8-oxooctanoic acid
CID 162853093
15-(15-hydroxypentadecanoyloxy)pentadecanoic acid
CID 5204801
5-(6-hydroxyhexanoyloxy)pentanoic acid
CID 87986375
6-[6-[6-[6-[6-[6-[6-[6-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88979293
7-(7-hydroxyheptanoyloxy)heptanoic acid
CID 90997926
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313
21-tetradecanoyloxyhenicosanoic acid
CID 170564306
10-(14-hydroxytetradecoxy)-10-oxodecanoic acid;hydrate
CID 155272403

Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid?
The IUPAC name of 6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid (CID 102514507) is 6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid.
What is the SMILES notation for 6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid?
The canonical SMILES for 6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid is O=C(O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid?
The InChIKey is ZDOLBNOILOCOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H106O28/c67-53(68)27-1-3-29-55(71)83-41-15-17-43-85-57(73)31-5-7-33-59(75)87-45-19-21-47-89-61(77)35-9-11-37-63(79)91-49-23-25-51-93-65(81)39-13-14-40-66(82)94-52-26-24-50-92-64(80)38-12-10-36-62(78)90-48-22-20-46-88-60(76)34-8-6-32-58(74)86-44-18-16-42-84-56(72)30-4-2-28-54(69)70/h1-52H2,(H,67,68)(H,69,70).
What are the key properties of 6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid?
6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid has a molecular weight of 1347.55 g/mol, XLogP of 9.28, 65 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid is sourced from PubChem (CID 102514507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).