methyl 2-oxooctadecanoate

C19H36O3 — CID 620002

IUPACmethyl 2-oxooctadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)C(=O)OC
InChIInChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h3-17H2,1-2H3
InChIKeyURZVPVBICGXGEG-UHFFFAOYSA-N
MW312.49 g/mol
LogP5.60
Rot. Bonds16

About methyl 2-oxooctadecanoate

methyl 2-oxooctadecanoate (PubChem CID 620002) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is methyl 2-oxooctadecanoate.

Molecular Properties

Compound Namemethyl 2-oxooctadecanoate
PubChem CID620002
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Namemethyl 2-oxooctadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)C(=O)OC
InChIInChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h3-17H2,1-2H3
InChIKeyURZVPVBICGXGEG-UHFFFAOYSA-N
XLogP5.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxooctadecanoate?
The IUPAC name of methyl 2-oxooctadecanoate (CID 620002) is methyl 2-oxooctadecanoate.
What is the SMILES notation for methyl 2-oxooctadecanoate?
The canonical SMILES for methyl 2-oxooctadecanoate is CCCCCCCCCCCCCCCCC(=O)C(=O)OC.
What is the InChIKey of methyl 2-oxooctadecanoate?
The InChIKey is URZVPVBICGXGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h3-17H2,1-2H3.
What are the key properties of methyl 2-oxooctadecanoate?
methyl 2-oxooctadecanoate has a molecular weight of 312.49 g/mol, XLogP of 5.60, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxooctadecanoate is sourced from PubChem (CID 620002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).