methyl 3-methylnonadecanoate

C21H42O2 — CID 71374081

IUPACmethyl 3-methylnonadecanoate
SMILESCCCCCCCCCCCCCCCCC(C)CC(=O)OC
InChIInChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2)19-21(22)23-3/h20H,4-19H2,1-3H3
InChIKeyCEGRQQAWPFYTKX-UHFFFAOYSA-N
MW326.57 g/mol
LogP7.06
Rot. Bonds17

About methyl 3-methylnonadecanoate

methyl 3-methylnonadecanoate (PubChem CID 71374081) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is methyl 3-methylnonadecanoate.

Molecular Properties

Compound Namemethyl 3-methylnonadecanoate
PubChem CID71374081
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Namemethyl 3-methylnonadecanoate
SMILESCCCCCCCCCCCCCCCCC(C)CC(=O)OC
InChIInChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2)19-21(22)23-3/h20H,4-19H2,1-3H3
InChIKeyCEGRQQAWPFYTKX-UHFFFAOYSA-N
XLogP7.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 57.06
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 3,6-dimethyltetracosanoate
CID 568165
methyl 3,5-dimethyldodecanoate
CID 56935975
dimethyl 3-methylnonadecanedioate
CID 89439795
methyl 17-methyltetracosanoate
CID 91697154
methyl 7-methyldodecanoate
CID 162457531
butyl 3-methyldodecanoate
CID 88963101
azane;methyl 4-methylhexadecanoate
CID 174610409
methyl (3S)-3-aminotetradecanoate
CID 162514819
methyl (3R)-3-methyl-5-oxoundecanoate
CID 13198418
methyl 3,20,20-trimethylhenicosanoate
CID 568121
methyl 3-fluorononanoate
CID 57115724
methyl 3-ethyldecanoate
CID 154021576

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylnonadecanoate?
The IUPAC name of methyl 3-methylnonadecanoate (CID 71374081) is methyl 3-methylnonadecanoate.
What is the SMILES notation for methyl 3-methylnonadecanoate?
The canonical SMILES for methyl 3-methylnonadecanoate is CCCCCCCCCCCCCCCCC(C)CC(=O)OC.
What is the InChIKey of methyl 3-methylnonadecanoate?
The InChIKey is CEGRQQAWPFYTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2)19-21(22)23-3/h20H,4-19H2,1-3H3.
What are the key properties of methyl 3-methylnonadecanoate?
methyl 3-methylnonadecanoate has a molecular weight of 326.57 g/mol, XLogP of 7.06, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylnonadecanoate is sourced from PubChem (CID 71374081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).