methyl docosanoate

C23H46O2 — CID 13584

IUPACmethyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C23H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-22H2,1-2H3
InChIKeyQSQLTHHMFHEFIY-UHFFFAOYSA-N
MW354.62 g/mol
LogP7.98
Rot. Bonds20

About methyl docosanoate

methyl docosanoate (PubChem CID 13584) has the molecular formula C23H46O2 and a molecular weight of 354.62 g/mol. Its IUPAC name is methyl docosanoate.

Molecular Properties

Compound Namemethyl docosanoate
PubChem CID13584
Molecular FormulaC23H46O2
Molecular Weight354.62 g/mol
Exact Mass354.35
IUPAC Namemethyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C23H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-22H2,1-2H3
InChIKeyQSQLTHHMFHEFIY-UHFFFAOYSA-N
XLogP7.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Palmitic Acid
CID 985
Stearic Acid
CID 5281
Docosanoic Acid
CID 8215
Isopropyl Myristate
CID 8042
Heptadecanoic Acid
CID 10465
Methyl Palmitate
CID 8181
Dibutyl Sebacate
CID 7986
Isopropyl Palmitate
CID 8907
Methyl Laurate
CID 8139
Methyl Decanoate
CID 8050
Ethyl Dodecanoate
CID 7800
Hexacosanoic Acid
CID 10469

Frequently Asked Questions

What is the IUPAC name of methyl docosanoate?
The IUPAC name of methyl docosanoate (CID 13584) is methyl docosanoate.
What is the SMILES notation for methyl docosanoate?
The canonical SMILES for methyl docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl docosanoate?
The InChIKey is QSQLTHHMFHEFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-22H2,1-2H3.
What are the key properties of methyl docosanoate?
methyl docosanoate has a molecular weight of 354.62 g/mol, XLogP of 7.98, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl docosanoate is sourced from PubChem (CID 13584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).