methyl 16-cyanohexadecanoate

C18H33NO2 — CID 86171484

IUPACmethyl 16-cyanohexadecanoate
SMILESCOC(=O)CCCCCCCCCCCCCCCC#N
InChIInChI=1S/C18H33NO2/c1-21-18(20)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19/h2-16H2,1H3
InChIKeyBOGBHASNNSOTPN-UHFFFAOYSA-N
MW295.47 g/mol
LogP5.53
Rot. Bonds15

About methyl 16-cyanohexadecanoate

methyl 16-cyanohexadecanoate (PubChem CID 86171484) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is methyl 16-cyanohexadecanoate.

Molecular Properties

Compound Namemethyl 16-cyanohexadecanoate
PubChem CID86171484
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Namemethyl 16-cyanohexadecanoate
SMILESCOC(=O)CCCCCCCCCCCCCCCC#N
InChIInChI=1S/C18H33NO2/c1-21-18(20)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19/h2-16H2,1H3
InChIKeyBOGBHASNNSOTPN-UHFFFAOYSA-N
XLogP5.53
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.47
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 16-cyanohexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
ethyl 13-cyanotridecanoate
CID 66560763
ethyl 6-cyanohexanoate
CID 24976
dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate
CID 91139950
methyl 12,12-dicyanododecanoate
CID 14457355
hex-5-enenitrile;methyl hex-5-enoate
CID 88843727
propyl 12-cyanododecanoate
CID 19904856
propyl 11-cyanoundecanoate
CID 19904855
methyl 18,18-dihydroxyoctadecanoate
CID 151355235
dimethyl hexanedioate;λ2-stannane
CID 173290075

Frequently Asked Questions

What is the IUPAC name of methyl 16-cyanohexadecanoate?
The IUPAC name of methyl 16-cyanohexadecanoate (CID 86171484) is methyl 16-cyanohexadecanoate.
What is the SMILES notation for methyl 16-cyanohexadecanoate?
The canonical SMILES for methyl 16-cyanohexadecanoate is COC(=O)CCCCCCCCCCCCCCCC#N.
What is the InChIKey of methyl 16-cyanohexadecanoate?
The InChIKey is BOGBHASNNSOTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO2/c1-21-18(20)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19/h2-16H2,1H3.
What are the key properties of methyl 16-cyanohexadecanoate?
methyl 16-cyanohexadecanoate has a molecular weight of 295.47 g/mol, XLogP of 5.53, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 16-cyanohexadecanoate is sourced from PubChem (CID 86171484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).