methyl 17-methyltetracosanoate

C26H52O2 — CID 91697154

IUPACmethyl 17-methyltetracosanoate
SMILESCCCCCCCC(C)CCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C26H52O2/c1-4-5-6-16-19-22-25(2)23-20-17-14-12-10-8-7-9-11-13-15-18-21-24-26(27)28-3/h25H,4-24H2,1-3H3
InChIKeyTZLPKOREXKBWDG-UHFFFAOYSA-N
MW396.70 g/mol
LogP9.01
Rot. Bonds22

About methyl 17-methyltetracosanoate

methyl 17-methyltetracosanoate (PubChem CID 91697154) has the molecular formula C26H52O2 and a molecular weight of 396.70 g/mol. Its IUPAC name is methyl 17-methyltetracosanoate.

Molecular Properties

Compound Namemethyl 17-methyltetracosanoate
PubChem CID91697154
Molecular FormulaC26H52O2
Molecular Weight396.70 g/mol
Exact Mass396.40
IUPAC Namemethyl 17-methyltetracosanoate
SMILESCCCCCCCC(C)CCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C26H52O2/c1-4-5-6-16-19-22-25(2)23-20-17-14-12-10-8-7-9-11-13-15-18-21-24-26(27)28-3/h25H,4-24H2,1-3H3
InChIKeyTZLPKOREXKBWDG-UHFFFAOYSA-N
XLogP9.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 59.01
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

methyl 7-methyldodecanoate
CID 162457531
azane;methyl 4-methylhexadecanoate
CID 174610409
methyl 10,15-dimethylheptadecanoate
CID 162457552
dimethyl 4-methyltetradecanedioate
CID 87116988
trideuteriomethyl 10-methyloctadecanoate
CID 171381344
methyl 9,13-dimethylpentadecanoate
CID 162457550
methyl (18R)-18-methylicosanoate
CID 102237844
methyl 23-methylpentacosanoate
CID 15047975
methyl 11-methyltridecanoate
CID 14122942
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptanoate
CID 7826
methyl heptadecanoate
CID 15609

Frequently Asked Questions

What is the IUPAC name of methyl 17-methyltetracosanoate?
The IUPAC name of methyl 17-methyltetracosanoate (CID 91697154) is methyl 17-methyltetracosanoate.
What is the SMILES notation for methyl 17-methyltetracosanoate?
The canonical SMILES for methyl 17-methyltetracosanoate is CCCCCCCC(C)CCCCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 17-methyltetracosanoate?
The InChIKey is TZLPKOREXKBWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2/c1-4-5-6-16-19-22-25(2)23-20-17-14-12-10-8-7-9-11-13-15-18-21-24-26(27)28-3/h25H,4-24H2,1-3H3.
What are the key properties of methyl 17-methyltetracosanoate?
methyl 17-methyltetracosanoate has a molecular weight of 396.70 g/mol, XLogP of 9.01, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 17-methyltetracosanoate is sourced from PubChem (CID 91697154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).