4-octadecoxy-5-octadecyl-2-oxotricosane-2,3,4-tricarboxylic acid

C62H118O8 — CID 88541403

IUPAC4-octadecoxy-5-octadecyl-2-oxotricosane-2,3,4-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCCCOC(C(=O)O)(C(C(C)=O)C(=O)O)C(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C62H118O8/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-61(59(66)67,54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)62(60(68)69,57(56(4)63)58(64)65)70-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h57H,5-55H2,1-4H3,(H,64,65)(H,66,67)(H,68,69)
InChIKeyWATGGFAMIXYYSI-UHFFFAOYSA-N
MW991.62 g/mol
LogP19.75
Rot. Bonds58

About 4-octadecoxy-5-octadecyl-2-oxotricosane-2,3,4-tricarboxylic acid

4-octadecoxy-5-octadecyl-2-oxotricosane-2,3,4-tricarboxylic acid (PubChem CID 88541403) has the molecular formula C62H118O8 and a molecular weight of 991.62 g/mol. Its IUPAC name is 4-octadecoxy-5-octadecyl-2-oxotricosane-2,3,4-tricarboxylic acid.

Molecular Properties

Compound Name4-octadecoxy-5-octadecyl-2-oxotricosane-2,3,4-tricarboxylic acid
PubChem CID88541403
Molecular FormulaC62H118O8
Molecular Weight991.62 g/mol
Exact Mass990.88
IUPAC Name4-octadecoxy-5-octadecyl-2-oxotricosane-2,3,4-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCCCOC(C(=O)O)(C(C(C)=O)C(=O)O)C(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C62H118O8/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-61(59(66)67,54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)62(60(68)69,57(56(4)63)58(64)65)70-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h57H,5-55H2,1-4H3,(H,64,65)(H,66,67)(H,68,69)
InChIKeyWATGGFAMIXYYSI-UHFFFAOYSA-N
XLogP19.75
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds58
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.62
LogP ≤ 519.75
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'}

Analyze 4-octadecoxy-5-octadecyl-2-oxotricosane-2,3,4-tricarboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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
6-hexadecoxy-7-hexadecyl-4-oxotricosane-4,5,6-tricarboxylic acid
CID 88541140
2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid
CID 54562440
2-dodecoxy-2-methyltetradecanoic acid
CID 88959462
3-octadecyl-3-pentadecyl-2,2-di(tetradecyl)henicosanoic acid
CID 87337627
4-acetyl-2-nonoxy-3-nonyldodecane-1,2,3-tricarboxylic acid
CID 89400426
2-(2-methyltridecan-2-yl)propanedioic acid
CID 88734805
2-hexoxy-2-methylpropanoic acid
CID 114989010
2,2-didecoxypropanoic acid
CID 101272673
2-hexoxy-2-octylbutanedioic acid
CID 54422145
2-decoxy-2-ethylbutanoic acid
CID 138578040

Frequently Asked Questions

What is the IUPAC name of 4-octadecoxy-5-octadecyl-2-oxotricosane-2,3,4-tricarboxylic acid?
The IUPAC name of 4-octadecoxy-5-octadecyl-2-oxotricosane-2,3,4-tricarboxylic acid (CID 88541403) is 4-octadecoxy-5-octadecyl-2-oxotricosane-2,3,4-tricarboxylic acid.
What is the SMILES notation for 4-octadecoxy-5-octadecyl-2-oxotricosane-2,3,4-tricarboxylic acid?
The canonical SMILES for 4-octadecoxy-5-octadecyl-2-oxotricosane-2,3,4-tricarboxylic acid is CCCCCCCCCCCCCCCCCCOC(C(=O)O)(C(C(C)=O)C(=O)O)C(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 4-octadecoxy-5-octadecyl-2-oxotricosane-2,3,4-tricarboxylic acid?
The InChIKey is WATGGFAMIXYYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H118O8/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-61(59(66)67,54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)62(60(68)69,57(56(4)63)58(64)65)70-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h57H,5-55H2,1-4H3,(H,64,65)(H,66,67)(H,68,69).
What are the key properties of 4-octadecoxy-5-octadecyl-2-oxotricosane-2,3,4-tricarboxylic acid?
4-octadecoxy-5-octadecyl-2-oxotricosane-2,3,4-tricarboxylic acid has a molecular weight of 991.62 g/mol, XLogP of 19.75, 58 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octadecoxy-5-octadecyl-2-oxotricosane-2,3,4-tricarboxylic acid is sourced from PubChem (CID 88541403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).