methyl henicosanoate

C22H44O2 — CID 22434

IUPACmethyl henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C22H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-2/h3-21H2,1-2H3
InChIKeyAJRICDSAJQHDSD-UHFFFAOYSA-N
MW340.59 g/mol
LogP7.59
Rot. Bonds19

About methyl henicosanoate

methyl henicosanoate (PubChem CID 22434) has the molecular formula C22H44O2 and a molecular weight of 340.59 g/mol. Its IUPAC name is methyl henicosanoate.

Molecular Properties

Compound Namemethyl henicosanoate
PubChem CID22434
Molecular FormulaC22H44O2
Molecular Weight340.59 g/mol
Exact Mass340.33
IUPAC Namemethyl henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C22H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-2/h3-21H2,1-2H3
InChIKeyAJRICDSAJQHDSD-UHFFFAOYSA-N
XLogP7.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.59
LogP ≤ 57.59
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
Dibutyltin dilaurate
CID 16682738
Methyl Octanoate
CID 8091

Frequently Asked Questions

What is the IUPAC name of methyl henicosanoate?
The IUPAC name of methyl henicosanoate (CID 22434) is methyl henicosanoate.
What is the SMILES notation for methyl henicosanoate?
The canonical SMILES for methyl henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl henicosanoate?
The InChIKey is AJRICDSAJQHDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-2/h3-21H2,1-2H3.
What are the key properties of methyl henicosanoate?
methyl henicosanoate has a molecular weight of 340.59 g/mol, XLogP of 7.59, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl henicosanoate is sourced from PubChem (CID 22434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).