methyl 10-(cyanomethyl)octadecanoate

C21H39NO2 — CID 10947717

IUPACmethyl 10-(cyanomethyl)octadecanoate
SMILESCCCCCCCCC(CC#N)CCCCCCCCC(=O)OC
InChIInChI=1S/C21H39NO2/c1-3-4-5-6-9-12-15-20(18-19-22)16-13-10-7-8-11-14-17-21(23)24-2/h20H,3-18H2,1-2H3
InChIKeyOVYJCJNMXVDUDC-UHFFFAOYSA-N
MW337.55 g/mol
LogP6.56
Rot. Bonds17

About methyl 10-(cyanomethyl)octadecanoate

methyl 10-(cyanomethyl)octadecanoate (PubChem CID 10947717) has the molecular formula C21H39NO2 and a molecular weight of 337.55 g/mol. Its IUPAC name is methyl 10-(cyanomethyl)octadecanoate.

Molecular Properties

Compound Namemethyl 10-(cyanomethyl)octadecanoate
PubChem CID10947717
Molecular FormulaC21H39NO2
Molecular Weight337.55 g/mol
Exact Mass337.30
IUPAC Namemethyl 10-(cyanomethyl)octadecanoate
SMILESCCCCCCCCC(CC#N)CCCCCCCCC(=O)OC
InChIInChI=1S/C21H39NO2/c1-3-4-5-6-9-12-15-20(18-19-22)16-13-10-7-8-11-14-17-21(23)24-2/h20H,3-18H2,1-2H3
InChIKeyOVYJCJNMXVDUDC-UHFFFAOYSA-N
XLogP6.56
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.55
LogP ≤ 56.56
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

3-hexylnonanenitrile
CID 174880695
dimethyl 4-nonylheptanedioate
CID 168749478
methyl 18-propylhenicosanoate
CID 546011
methyl 9,11-bis(hydroxymethyl)octadecanoate
CID 58131062
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795
methyl (13R)-13-methoxynonadecanoate
CID 163048020
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817

Frequently Asked Questions

What is the IUPAC name of methyl 10-(cyanomethyl)octadecanoate?
The IUPAC name of methyl 10-(cyanomethyl)octadecanoate (CID 10947717) is methyl 10-(cyanomethyl)octadecanoate.
What is the SMILES notation for methyl 10-(cyanomethyl)octadecanoate?
The canonical SMILES for methyl 10-(cyanomethyl)octadecanoate is CCCCCCCCC(CC#N)CCCCCCCCC(=O)OC.
What is the InChIKey of methyl 10-(cyanomethyl)octadecanoate?
The InChIKey is OVYJCJNMXVDUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO2/c1-3-4-5-6-9-12-15-20(18-19-22)16-13-10-7-8-11-14-17-21(23)24-2/h20H,3-18H2,1-2H3.
What are the key properties of methyl 10-(cyanomethyl)octadecanoate?
methyl 10-(cyanomethyl)octadecanoate has a molecular weight of 337.55 g/mol, XLogP of 6.56, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-(cyanomethyl)octadecanoate is sourced from PubChem (CID 10947717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).