dodecyl (E)-2-cyano-3-(methylamino)prop-2-enoate

C17H30N2O2 — CID 3037544

IUPACdodecyl (E)-2-cyano-3-(methylamino)prop-2-enoate
SMILESCCCCCCCCCCCCOC(=O)/C(C#N)=C/NC
InChIInChI=1S/C17H30N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-21-17(20)16(14-18)15-19-2/h15,19H,3-13H2,1-2H3/b16-15+
InChIKeyVSOFNLYTSCPMPT-FOCLMDBBSA-N
MW294.44 g/mol
LogP4.08
Rot. Bonds13

About dodecyl (E)-2-cyano-3-(methylamino)prop-2-enoate

dodecyl (E)-2-cyano-3-(methylamino)prop-2-enoate (PubChem CID 3037544) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is dodecyl (E)-2-cyano-3-(methylamino)prop-2-enoate.

Molecular Properties

Compound Namedodecyl (E)-2-cyano-3-(methylamino)prop-2-enoate
PubChem CID3037544
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Namedodecyl (E)-2-cyano-3-(methylamino)prop-2-enoate
SMILESCCCCCCCCCCCCOC(=O)/C(C#N)=C/NC
InChIInChI=1S/C17H30N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-21-17(20)16(14-18)15-19-2/h15,19H,3-13H2,1-2H3/b16-15+
InChIKeyVSOFNLYTSCPMPT-FOCLMDBBSA-N
XLogP4.08
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dodecyl (E)-2-cyano-3-(methylamino)prop-2-enoate 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

octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900633
butyl (E)-2-cyano-3-methoxyprop-2-enoate
CID 22266564
butyl 3-butoxy-2-cyanoprop-2-enoate
CID 86112544
ditridecyl oxalate
CID 18377796
12-hydroxydodecyl (Z)-2,3-dicyanoprop-2-enoate
CID 90257331
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303
octyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate
CID 88900524
butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900556
octyl (Z)-2-cyano-3-hydroxybut-2-enoate
CID 88862683
octyl 2-cyano-5-phenylpenta-2,4-dienoate
CID 72606542
dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 57280673

Frequently Asked Questions

What is the IUPAC name of dodecyl (E)-2-cyano-3-(methylamino)prop-2-enoate?
The IUPAC name of dodecyl (E)-2-cyano-3-(methylamino)prop-2-enoate (CID 3037544) is dodecyl (E)-2-cyano-3-(methylamino)prop-2-enoate.
What is the SMILES notation for dodecyl (E)-2-cyano-3-(methylamino)prop-2-enoate?
The canonical SMILES for dodecyl (E)-2-cyano-3-(methylamino)prop-2-enoate is CCCCCCCCCCCCOC(=O)/C(C#N)=C/NC.
What is the InChIKey of dodecyl (E)-2-cyano-3-(methylamino)prop-2-enoate?
The InChIKey is VSOFNLYTSCPMPT-FOCLMDBBSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-21-17(20)16(14-18)15-19-2/h15,19H,3-13H2,1-2H3/b16-15+.
What are the key properties of dodecyl (E)-2-cyano-3-(methylamino)prop-2-enoate?
dodecyl (E)-2-cyano-3-(methylamino)prop-2-enoate has a molecular weight of 294.44 g/mol, XLogP of 4.08, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl (E)-2-cyano-3-(methylamino)prop-2-enoate is sourced from PubChem (CID 3037544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).