19-methoxy-18-methyl-19-oxononadecanoic acid

C21H40O4 — CID 89462442

IUPAC19-methoxy-18-methyl-19-oxononadecanoic acid
SMILESCOC(=O)C(C)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C21H40O4/c1-19(21(24)25-2)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h19H,3-18H2,1-2H3,(H,22,23)
InChIKeyNUPZATOYWDGQDR-UHFFFAOYSA-N
MW356.55 g/mol
LogP6.12
Rot. Bonds18

About 19-methoxy-18-methyl-19-oxononadecanoic acid

19-methoxy-18-methyl-19-oxononadecanoic acid (PubChem CID 89462442) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 19-methoxy-18-methyl-19-oxononadecanoic acid.

Molecular Properties

Compound Name19-methoxy-18-methyl-19-oxononadecanoic acid
PubChem CID89462442
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name19-methoxy-18-methyl-19-oxononadecanoic acid
SMILESCOC(=O)C(C)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C21H40O4/c1-19(21(24)25-2)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h19H,3-18H2,1-2H3,(H,22,23)
InChIKeyNUPZATOYWDGQDR-UHFFFAOYSA-N
XLogP6.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 87972383
dimethyl 2-methylnonanedioate
CID 560319
8,9-bis(methoxycarbonyl)hexadecanedioic acid
CID 88773902
methyl (2S)-2,13-dimethyltetradecanoate
CID 169492700
15-hydroxy-16-methoxy-16-oxohexadecanoic acid
CID 71336808
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2S)-2-methylnonanoate
CID 12525304
methyl (2R)-2-methylnonanoate
CID 12525305
2-methylhenicosanedioic acid
CID 21286141
methyl 2-methyldodecanoate;methyl tridecanoate
CID 175026615
trimethyl 1-methylhexadecane-1,8,16-tricarboxylate
CID 567053
methoxymethane;16-methylheptadecanoic acid
CID 175921970

Frequently Asked Questions

What is the IUPAC name of 19-methoxy-18-methyl-19-oxononadecanoic acid?
The IUPAC name of 19-methoxy-18-methyl-19-oxononadecanoic acid (CID 89462442) is 19-methoxy-18-methyl-19-oxononadecanoic acid.
What is the SMILES notation for 19-methoxy-18-methyl-19-oxononadecanoic acid?
The canonical SMILES for 19-methoxy-18-methyl-19-oxononadecanoic acid is COC(=O)C(C)CCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 19-methoxy-18-methyl-19-oxononadecanoic acid?
The InChIKey is NUPZATOYWDGQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-19(21(24)25-2)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h19H,3-18H2,1-2H3,(H,22,23).
What are the key properties of 19-methoxy-18-methyl-19-oxononadecanoic acid?
19-methoxy-18-methyl-19-oxononadecanoic acid has a molecular weight of 356.55 g/mol, XLogP of 6.12, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methoxy-18-methyl-19-oxononadecanoic acid is sourced from PubChem (CID 89462442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).