21-methyl-4-(16-methylheptadecoxy)-5-(16-methylheptadecyl)-2-oxodocosane-2,3,4-tricarboxylic acid

C62H118O8 — CID 88541073

IUPAC21-methyl-4-(16-methylheptadecoxy)-5-(16-methylheptadecyl)-2-oxodocosane-2,3,4-tricarboxylic acid
SMILESCC(=O)C(C(=O)O)C(OCCCCCCCCCCCCCCCC(C)C)(C(=O)O)C(CCCCCCCCCCCCCCCC(C)C)(CCCCCCCCCCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C62H118O8/c1-53(2)47-41-35-29-23-17-11-8-14-20-26-32-38-44-50-61(59(66)67,51-45-39-33-27-21-15-9-12-18-24-30-36-42-48-54(3)4)62(60(68)69,57(56(7)63)58(64)65)70-52-46-40-34-28-22-16-10-13-19-25-31-37-43-49-55(5)6/h53-55,57H,8-52H2,1-7H3,(H,64,65)(H,66,67)(H,68,69)
InChIKeyCKWOTOSTPORNEW-UHFFFAOYSA-N
MW991.62 g/mol
LogP19.32
Rot. Bonds55

About 21-methyl-4-(16-methylheptadecoxy)-5-(16-methylheptadecyl)-2-oxodocosane-2,3,4-tricarboxylic acid

21-methyl-4-(16-methylheptadecoxy)-5-(16-methylheptadecyl)-2-oxodocosane-2,3,4-tricarboxylic acid (PubChem CID 88541073) has the molecular formula C62H118O8 and a molecular weight of 991.62 g/mol. Its IUPAC name is 21-methyl-4-(16-methylheptadecoxy)-5-(16-methylheptadecyl)-2-oxodocosane-2,3,4-tricarboxylic acid.

Molecular Properties

Compound Name21-methyl-4-(16-methylheptadecoxy)-5-(16-methylheptadecyl)-2-oxodocosane-2,3,4-tricarboxylic acid
PubChem CID88541073
Molecular FormulaC62H118O8
Molecular Weight991.62 g/mol
Exact Mass990.88
IUPAC Name21-methyl-4-(16-methylheptadecoxy)-5-(16-methylheptadecyl)-2-oxodocosane-2,3,4-tricarboxylic acid
SMILESCC(=O)C(C(=O)O)C(OCCCCCCCCCCCCCCCC(C)C)(C(=O)O)C(CCCCCCCCCCCCCCCC(C)C)(CCCCCCCCCCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C62H118O8/c1-53(2)47-41-35-29-23-17-11-8-14-20-26-32-38-44-50-61(59(66)67,51-45-39-33-27-21-15-9-12-18-24-30-36-42-48-54(3)4)62(60(68)69,57(56(7)63)58(64)65)70-52-46-40-34-28-22-16-10-13-19-25-31-37-43-49-55(5)6/h53-55,57H,8-52H2,1-7H3,(H,64,65)(H,66,67)(H,68,69)
InChIKeyCKWOTOSTPORNEW-UHFFFAOYSA-N
XLogP19.32
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds55
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.62
LogP ≤ 519.32
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

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CID 88541403
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CID 54484337
6-hexadecoxy-7-hexadecyl-4-oxotricosane-4,5,6-tricarboxylic acid
CID 88541140
17-acetyl-18-hydroxy-2,34-dimethyl-19-(15-methylhexadecyl)pentatriacontane-16,17,18-tricarboxylic acid
CID 154492101
2-(14-methylpentadecoxy)propane-1,2,3-tricarboxylic acid
CID 175054838
2,5-dimethyl-2-(4-methylpentoxy)hexanoic acid
CID 114994396
acetic acid;1-hydroperoxy-10-methylundecane
CID 175978430
8-methyl-2,2-di(propan-2-yloxy)nonanoic acid
CID 151292134
potassium;2,2-bis(6-methylheptoxy)dodecanoic acid;dihydrogen phosphate
CID 175401565
2-hydroxy-3-(13-methyltetradecyl)nonadecane-1,2,3-tricarboxylic acid
CID 88541344
6-methylheptyl acetate
CID 175958030
2,2-diethyl-8-methylnonanoic acid
CID 162011616

Frequently Asked Questions

What is the IUPAC name of 21-methyl-4-(16-methylheptadecoxy)-5-(16-methylheptadecyl)-2-oxodocosane-2,3,4-tricarboxylic acid?
The IUPAC name of 21-methyl-4-(16-methylheptadecoxy)-5-(16-methylheptadecyl)-2-oxodocosane-2,3,4-tricarboxylic acid (CID 88541073) is 21-methyl-4-(16-methylheptadecoxy)-5-(16-methylheptadecyl)-2-oxodocosane-2,3,4-tricarboxylic acid.
What is the SMILES notation for 21-methyl-4-(16-methylheptadecoxy)-5-(16-methylheptadecyl)-2-oxodocosane-2,3,4-tricarboxylic acid?
The canonical SMILES for 21-methyl-4-(16-methylheptadecoxy)-5-(16-methylheptadecyl)-2-oxodocosane-2,3,4-tricarboxylic acid is CC(=O)C(C(=O)O)C(OCCCCCCCCCCCCCCCC(C)C)(C(=O)O)C(CCCCCCCCCCCCCCCC(C)C)(CCCCCCCCCCCCCCCC(C)C)C(=O)O.
What is the InChIKey of 21-methyl-4-(16-methylheptadecoxy)-5-(16-methylheptadecyl)-2-oxodocosane-2,3,4-tricarboxylic acid?
The InChIKey is CKWOTOSTPORNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H118O8/c1-53(2)47-41-35-29-23-17-11-8-14-20-26-32-38-44-50-61(59(66)67,51-45-39-33-27-21-15-9-12-18-24-30-36-42-48-54(3)4)62(60(68)69,57(56(7)63)58(64)65)70-52-46-40-34-28-22-16-10-13-19-25-31-37-43-49-55(5)6/h53-55,57H,8-52H2,1-7H3,(H,64,65)(H,66,67)(H,68,69).
What are the key properties of 21-methyl-4-(16-methylheptadecoxy)-5-(16-methylheptadecyl)-2-oxodocosane-2,3,4-tricarboxylic acid?
21-methyl-4-(16-methylheptadecoxy)-5-(16-methylheptadecyl)-2-oxodocosane-2,3,4-tricarboxylic acid has a molecular weight of 991.62 g/mol, XLogP of 19.32, 55 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21-methyl-4-(16-methylheptadecoxy)-5-(16-methylheptadecyl)-2-oxodocosane-2,3,4-tricarboxylic acid is sourced from PubChem (CID 88541073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).