6-hexadecoxy-7-hexadecyl-4-oxotricosane-4,5,6-tricarboxylic acid

C58H110O8 — CID 88541140

IUPAC6-hexadecoxy-7-hexadecyl-4-oxotricosane-4,5,6-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCOC(C(=O)O)(C(C(=O)O)C(=O)CCC)C(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C58H110O8/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-49-57(55(62)63,50-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)58(56(64)65,53(54(60)61)52(59)48-8-4)66-51-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h53H,5-51H2,1-4H3,(H,60,61)(H,62,63)(H,64,65)
InChIKeyZFPOTHYPSWHCHA-UHFFFAOYSA-N
MW935.51 g/mol
LogP18.19
Rot. Bonds54

About 6-hexadecoxy-7-hexadecyl-4-oxotricosane-4,5,6-tricarboxylic acid

6-hexadecoxy-7-hexadecyl-4-oxotricosane-4,5,6-tricarboxylic acid (PubChem CID 88541140) has the molecular formula C58H110O8 and a molecular weight of 935.51 g/mol. Its IUPAC name is 6-hexadecoxy-7-hexadecyl-4-oxotricosane-4,5,6-tricarboxylic acid.

Molecular Properties

Compound Name6-hexadecoxy-7-hexadecyl-4-oxotricosane-4,5,6-tricarboxylic acid
PubChem CID88541140
Molecular FormulaC58H110O8
Molecular Weight935.51 g/mol
Exact Mass934.82
IUPAC Name6-hexadecoxy-7-hexadecyl-4-oxotricosane-4,5,6-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCOC(C(=O)O)(C(C(=O)O)C(=O)CCC)C(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C58H110O8/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-49-57(55(62)63,50-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)58(56(64)65,53(54(60)61)52(59)48-8-4)66-51-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h53H,5-51H2,1-4H3,(H,60,61)(H,62,63)(H,64,65)
InChIKeyZFPOTHYPSWHCHA-UHFFFAOYSA-N
XLogP18.19
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds54
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.51
LogP ≤ 518.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-octadecoxy-5-octadecyl-2-oxotricosane-2,3,4-tricarboxylic acid
CID 88541403
4-hexoxy-5-hexyl-2-oxoundecane-2,3,4-tricarboxylic acid
CID 54484337
21-methyl-4-(16-methylheptadecoxy)-5-(16-methylheptadecyl)-2-oxodocosane-2,3,4-tricarboxylic acid
CID 88541073
2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid
CID 54562440
2-(1,1-dihydroxyhexyl)-3-oxotetradecanoic acid
CID 174900776
2-hexoxy-2-methylpropanoic acid
CID 114989010
2-dodecoxy-2-methyltetradecanoic acid
CID 88959462
3-octadecyl-3-pentadecyl-2,2-di(tetradecyl)henicosanoic acid
CID 87337627
2-hydroxy-2-pentyloctanoic acid
CID 18462834
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2-(2-methyltridecan-2-yl)propanedioic acid
CID 88734805
2,2-didecoxypropanoic acid
CID 101272673

Frequently Asked Questions

What is the IUPAC name of 6-hexadecoxy-7-hexadecyl-4-oxotricosane-4,5,6-tricarboxylic acid?
The IUPAC name of 6-hexadecoxy-7-hexadecyl-4-oxotricosane-4,5,6-tricarboxylic acid (CID 88541140) is 6-hexadecoxy-7-hexadecyl-4-oxotricosane-4,5,6-tricarboxylic acid.
What is the SMILES notation for 6-hexadecoxy-7-hexadecyl-4-oxotricosane-4,5,6-tricarboxylic acid?
The canonical SMILES for 6-hexadecoxy-7-hexadecyl-4-oxotricosane-4,5,6-tricarboxylic acid is CCCCCCCCCCCCCCCCOC(C(=O)O)(C(C(=O)O)C(=O)CCC)C(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 6-hexadecoxy-7-hexadecyl-4-oxotricosane-4,5,6-tricarboxylic acid?
The InChIKey is ZFPOTHYPSWHCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H110O8/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-49-57(55(62)63,50-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)58(56(64)65,53(54(60)61)52(59)48-8-4)66-51-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h53H,5-51H2,1-4H3,(H,60,61)(H,62,63)(H,64,65).
What are the key properties of 6-hexadecoxy-7-hexadecyl-4-oxotricosane-4,5,6-tricarboxylic acid?
6-hexadecoxy-7-hexadecyl-4-oxotricosane-4,5,6-tricarboxylic acid has a molecular weight of 935.51 g/mol, XLogP of 18.19, 54 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexadecoxy-7-hexadecyl-4-oxotricosane-4,5,6-tricarboxylic acid is sourced from PubChem (CID 88541140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).