methyl (18R)-18-methylicosanoate

C22H44O2 — CID 102237844

IUPACmethyl (18R)-18-methylicosanoate
SMILESCC[C@@H](C)CCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C22H44O2/c1-4-21(2)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22(23)24-3/h21H,4-20H2,1-3H3/t21-/m1/s1
InChIKeyIOOSSZGDUSBSRF-OAQYLSRUSA-N
MW340.59 g/mol
LogP7.45
Rot. Bonds18

About methyl (18R)-18-methylicosanoate

methyl (18R)-18-methylicosanoate (PubChem CID 102237844) has the molecular formula C22H44O2 and a molecular weight of 340.59 g/mol. Its IUPAC name is methyl (18R)-18-methylicosanoate.

Molecular Properties

Compound Namemethyl (18R)-18-methylicosanoate
PubChem CID102237844
Molecular FormulaC22H44O2
Molecular Weight340.59 g/mol
Exact Mass340.33
IUPAC Namemethyl (18R)-18-methylicosanoate
SMILESCC[C@@H](C)CCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C22H44O2/c1-4-21(2)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22(23)24-3/h21H,4-20H2,1-3H3/t21-/m1/s1
InChIKeyIOOSSZGDUSBSRF-OAQYLSRUSA-N
XLogP7.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.59
LogP ≤ 57.45
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 23-methylpentacosanoate
CID 15047975
methyl 11-methyltridecanoate
CID 14122942
methyl 10,15-dimethylheptadecanoate
CID 162457552
methyl 9,13-dimethylpentadecanoate
CID 162457550
methyl (Z,14R)-14-methylhexadec-7-enoate
CID 170988097
methyl 7-methyldodecanoate
CID 162457531
methyl 17-methyltetracosanoate
CID 91697154
methyl (E)-14-methylhexadec-9-enoate
CID 91695396
dimethyl 4-methyltetradecanedioate
CID 87116988
8-methyldecanoyl 8-methyldecanoate
CID 175714678
dimethyl 3-methylnonadecanedioate
CID 89439795
methyl 21-methyldocosanoate
CID 14178788

Frequently Asked Questions

What is the IUPAC name of methyl (18R)-18-methylicosanoate?
The IUPAC name of methyl (18R)-18-methylicosanoate (CID 102237844) is methyl (18R)-18-methylicosanoate.
What is the SMILES notation for methyl (18R)-18-methylicosanoate?
The canonical SMILES for methyl (18R)-18-methylicosanoate is CC[C@@H](C)CCCCCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl (18R)-18-methylicosanoate?
The InChIKey is IOOSSZGDUSBSRF-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H44O2/c1-4-21(2)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22(23)24-3/h21H,4-20H2,1-3H3/t21-/m1/s1.
What are the key properties of methyl (18R)-18-methylicosanoate?
methyl (18R)-18-methylicosanoate has a molecular weight of 340.59 g/mol, XLogP of 7.45, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (18R)-18-methylicosanoate is sourced from PubChem (CID 102237844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).