18-methyl-19-oxoicosa-2,5,7,9,11,13,15,17-octaenoic acid

C21H24O3 — CID 163043570

IUPAC18-methyl-19-oxoicosa-2,5,7,9,11,13,15,17-octaenoic acid
SMILESCC(=O)C(C)=CC=CC=CC=CC=CC=CC=CCC=CC(=O)O
InChIInChI=1S/C21H24O3/c1-19(20(2)22)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-21(23)24/h3-13,15-18H,14H2,1-2H3,(H,23,24)
InChIKeyZDCBICFDQMVGFI-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.89
Rot. Bonds10

About 18-methyl-19-oxoicosa-2,5,7,9,11,13,15,17-octaenoic acid

18-methyl-19-oxoicosa-2,5,7,9,11,13,15,17-octaenoic acid (PubChem CID 163043570) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 18-methyl-19-oxoicosa-2,5,7,9,11,13,15,17-octaenoic acid.

Molecular Properties

Compound Name18-methyl-19-oxoicosa-2,5,7,9,11,13,15,17-octaenoic acid
PubChem CID163043570
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name18-methyl-19-oxoicosa-2,5,7,9,11,13,15,17-octaenoic acid
SMILESCC(=O)C(C)=CC=CC=CC=CC=CC=CC=CCC=CC(=O)O
InChIInChI=1S/C21H24O3/c1-19(20(2)22)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-21(23)24/h3-13,15-18H,14H2,1-2H3,(H,23,24)
InChIKeyZDCBICFDQMVGFI-UHFFFAOYSA-N
XLogP4.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 18-methyl-19-oxoicosa-2,5,7,9,11,13,15,17-octaenoic acid?
The IUPAC name of 18-methyl-19-oxoicosa-2,5,7,9,11,13,15,17-octaenoic acid (CID 163043570) is 18-methyl-19-oxoicosa-2,5,7,9,11,13,15,17-octaenoic acid.
What is the SMILES notation for 18-methyl-19-oxoicosa-2,5,7,9,11,13,15,17-octaenoic acid?
The canonical SMILES for 18-methyl-19-oxoicosa-2,5,7,9,11,13,15,17-octaenoic acid is CC(=O)C(C)=CC=CC=CC=CC=CC=CC=CCC=CC(=O)O.
What is the InChIKey of 18-methyl-19-oxoicosa-2,5,7,9,11,13,15,17-octaenoic acid?
The InChIKey is ZDCBICFDQMVGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-19(20(2)22)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-21(23)24/h3-13,15-18H,14H2,1-2H3,(H,23,24).
What are the key properties of 18-methyl-19-oxoicosa-2,5,7,9,11,13,15,17-octaenoic acid?
18-methyl-19-oxoicosa-2,5,7,9,11,13,15,17-octaenoic acid has a molecular weight of 324.42 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methyl-19-oxoicosa-2,5,7,9,11,13,15,17-octaenoic acid is sourced from PubChem (CID 163043570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).