methyl (13R)-13-methoxynonadecanoate

C21H42O3 — CID 163048020

IUPACmethyl (13R)-13-methoxynonadecanoate
SMILESCCCCCC[C@H](CCCCCCCCCCCC(=O)OC)OC
InChIInChI=1S/C21H42O3/c1-4-5-6-14-17-20(23-2)18-15-12-10-8-7-9-11-13-16-19-21(22)24-3/h20H,4-19H2,1-3H3/t20-/m1/s1
InChIKeyNTXWXIDJJWDEEK-HXUWFJFHSA-N
MW342.56 g/mol
LogP6.44
Rot. Bonds18

About methyl (13R)-13-methoxynonadecanoate

methyl (13R)-13-methoxynonadecanoate (PubChem CID 163048020) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is methyl (13R)-13-methoxynonadecanoate.

Molecular Properties

Compound Namemethyl (13R)-13-methoxynonadecanoate
PubChem CID163048020
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Namemethyl (13R)-13-methoxynonadecanoate
SMILESCCCCCC[C@H](CCCCCCCCCCCC(=O)OC)OC
InChIInChI=1S/C21H42O3/c1-4-5-6-14-17-20(23-2)18-15-12-10-8-7-9-11-13-16-19-21(22)24-3/h20H,4-19H2,1-3H3/t20-/m1/s1
InChIKeyNTXWXIDJJWDEEK-HXUWFJFHSA-N
XLogP6.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 13-hexadecanoyloxyoctadecanoate
CID 175533930
methyl 8-trimethylsilyloxyhexadecanoate
CID 14454572
methyl 12-trimethylsilyloxyoctadecanoate
CID 604384
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl tetradecanoate
CID 89052795
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl 17-methyltetracosanoate
CID 91697154
methyl (9R)-9-hydroxydocosanoate
CID 134814034

Frequently Asked Questions

What is the IUPAC name of methyl (13R)-13-methoxynonadecanoate?
The IUPAC name of methyl (13R)-13-methoxynonadecanoate (CID 163048020) is methyl (13R)-13-methoxynonadecanoate.
What is the SMILES notation for methyl (13R)-13-methoxynonadecanoate?
The canonical SMILES for methyl (13R)-13-methoxynonadecanoate is CCCCCC[C@H](CCCCCCCCCCCC(=O)OC)OC.
What is the InChIKey of methyl (13R)-13-methoxynonadecanoate?
The InChIKey is NTXWXIDJJWDEEK-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H42O3/c1-4-5-6-14-17-20(23-2)18-15-12-10-8-7-9-11-13-16-19-21(22)24-3/h20H,4-19H2,1-3H3/t20-/m1/s1.
What are the key properties of methyl (13R)-13-methoxynonadecanoate?
methyl (13R)-13-methoxynonadecanoate has a molecular weight of 342.56 g/mol, XLogP of 6.44, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (13R)-13-methoxynonadecanoate is sourced from PubChem (CID 163048020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).