methyl hexacosanoate

C27H54O2 — CID 22048

IUPACmethyl hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C27H54O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29-2/h3-26H2,1-2H3
InChIKeyVHUJBYYFFWDLNM-UHFFFAOYSA-N
MW410.73 g/mol
LogP9.54
Rot. Bonds24

About methyl hexacosanoate

methyl hexacosanoate (PubChem CID 22048) has the molecular formula C27H54O2 and a molecular weight of 410.73 g/mol. Its IUPAC name is methyl hexacosanoate.

Molecular Properties

Compound Namemethyl hexacosanoate
PubChem CID22048
Molecular FormulaC27H54O2
Molecular Weight410.73 g/mol
Exact Mass410.41
IUPAC Namemethyl hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C27H54O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29-2/h3-26H2,1-2H3
InChIKeyVHUJBYYFFWDLNM-UHFFFAOYSA-N
XLogP9.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 59.54
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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Frequently Asked Questions

What is the IUPAC name of methyl hexacosanoate?
The IUPAC name of methyl hexacosanoate (CID 22048) is methyl hexacosanoate.
What is the SMILES notation for methyl hexacosanoate?
The canonical SMILES for methyl hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl hexacosanoate?
The InChIKey is VHUJBYYFFWDLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29-2/h3-26H2,1-2H3.
What are the key properties of methyl hexacosanoate?
methyl hexacosanoate has a molecular weight of 410.73 g/mol, XLogP of 9.54, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hexacosanoate is sourced from PubChem (CID 22048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).