octan-2-yl (2E,4E)-2-cyano-5-(methylamino)penta-2,4-dienoate

C15H24N2O2 — CID 121369019

IUPACoctan-2-yl (2E,4E)-2-cyano-5-(methylamino)penta-2,4-dienoate
SMILESCCCCCCC(C)OC(=O)/C(C#N)=C/C=C/NC
InChIInChI=1S/C15H24N2O2/c1-4-5-6-7-9-13(2)19-15(18)14(12-16)10-8-11-17-3/h8,10-11,13,17H,4-7,9H2,1-3H3/b11-8+,14-10+
InChIKeyMUUNCZORMBJLIJ-CTQAOBCWSA-N
MW264.37 g/mol
LogP3.07
Rot. Bonds9

About octan-2-yl (2E,4E)-2-cyano-5-(methylamino)penta-2,4-dienoate

octan-2-yl (2E,4E)-2-cyano-5-(methylamino)penta-2,4-dienoate (PubChem CID 121369019) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is octan-2-yl (2E,4E)-2-cyano-5-(methylamino)penta-2,4-dienoate.

Molecular Properties

Compound Nameoctan-2-yl (2E,4E)-2-cyano-5-(methylamino)penta-2,4-dienoate
PubChem CID121369019
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Nameoctan-2-yl (2E,4E)-2-cyano-5-(methylamino)penta-2,4-dienoate
SMILESCCCCCCC(C)OC(=O)/C(C#N)=C/C=C/NC
InChIInChI=1S/C15H24N2O2/c1-4-5-6-7-9-13(2)19-15(18)14(12-16)10-8-11-17-3/h8,10-11,13,17H,4-7,9H2,1-3H3/b11-8+,14-10+
InChIKeyMUUNCZORMBJLIJ-CTQAOBCWSA-N
XLogP3.07
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.07
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze octan-2-yl (2E,4E)-2-cyano-5-(methylamino)penta-2,4-dienoate 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

octan-2-yl 3-cyanoprop-2-enoate
CID 53417148
2-hexan-2-yloxyethyl 2-cyanopent-2-enoate
CID 173220501
pentacosan-2-yl acetate
CID 173416941
heptadecan-2-yl hydrogen carbonate
CID 87300493
dodecyl (E)-2-cyano-3-(methylamino)prop-2-enoate
CID 3037544
ethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate
CID 88900526
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
1-O-(2-methylpropyl) 2-O-octan-2-yl oxalate
CID 127255524
ethyl 2-cyano-6-sulfanylnonadec-2-enoate
CID 57138191
nonan-2-yl carbamate
CID 19093303
dodecan-2-yl carbamate
CID 87166225
octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900633

Frequently Asked Questions

What is the IUPAC name of octan-2-yl (2E,4E)-2-cyano-5-(methylamino)penta-2,4-dienoate?
The IUPAC name of octan-2-yl (2E,4E)-2-cyano-5-(methylamino)penta-2,4-dienoate (CID 121369019) is octan-2-yl (2E,4E)-2-cyano-5-(methylamino)penta-2,4-dienoate.
What is the SMILES notation for octan-2-yl (2E,4E)-2-cyano-5-(methylamino)penta-2,4-dienoate?
The canonical SMILES for octan-2-yl (2E,4E)-2-cyano-5-(methylamino)penta-2,4-dienoate is CCCCCCC(C)OC(=O)/C(C#N)=C/C=C/NC.
What is the InChIKey of octan-2-yl (2E,4E)-2-cyano-5-(methylamino)penta-2,4-dienoate?
The InChIKey is MUUNCZORMBJLIJ-CTQAOBCWSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-4-5-6-7-9-13(2)19-15(18)14(12-16)10-8-11-17-3/h8,10-11,13,17H,4-7,9H2,1-3H3/b11-8+,14-10+.
What are the key properties of octan-2-yl (2E,4E)-2-cyano-5-(methylamino)penta-2,4-dienoate?
octan-2-yl (2E,4E)-2-cyano-5-(methylamino)penta-2,4-dienoate has a molecular weight of 264.37 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl (2E,4E)-2-cyano-5-(methylamino)penta-2,4-dienoate is sourced from PubChem (CID 121369019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).