methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylpentanoate

C13H21NO3 — CID 43431506

IUPACmethyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylpentanoate
SMILESC/C=C/C=C/C(=O)NC(C)(CCC)C(=O)OC
InChIInChI=1S/C13H21NO3/c1-5-7-8-9-11(15)14-13(3,10-6-2)12(16)17-4/h5,7-9H,6,10H2,1-4H3,(H,14,15)/b7-5+,9-8+
InChIKeyWUJCJVFBYWXTBA-ZIRGRKGMSA-N
MW239.31 g/mol
LogP1.97
Rot. Bonds6

About methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylpentanoate

methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylpentanoate (PubChem CID 43431506) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylpentanoate
PubChem CID43431506
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namemethyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylpentanoate
SMILESC/C=C/C=C/C(=O)NC(C)(CCC)C(=O)OC
InChIInChI=1S/C13H21NO3/c1-5-7-8-9-11(15)14-13(3,10-6-2)12(16)17-4/h5,7-9H,6,10H2,1-4H3,(H,14,15)/b7-5+,9-8+
InChIKeyWUJCJVFBYWXTBA-ZIRGRKGMSA-N
XLogP1.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylpentanoate 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

methyl (2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate
CID 51681571
Methyl 2-(but-2-enoylamino)-4-methylpentanoate
CID 4656118
ethyl (2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate
CID 176217821
methyl 2-[(2E)but-2-enamido]-4-methylpentanoate
CID 6177295
methyl (2R,3S)-3-methyl-2-[[(2E,4E)-2-methylhexa-2,4-dienoyl]amino]pentanoate
CID 16091958
methyl (2S,3S)-3-methyl-2-[[(2E,4E)-2-methylhexa-2,4-dienoyl]amino]pentanoate
CID 16091959
methyl 1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylate
CID 38095934
methyl (2S)-2-[[(E)-but-2-enoyl]amino]-4-methylpentanoate
CID 40640407
methyl (2R)-2-[[(E)-but-2-enoyl]amino]-4-methylpentanoate
CID 40640408
2-cyclopropyl-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]propanoic acid
CID 43163025
methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate
CID 43404381
methyl 2-[[(E)-but-2-enoyl]amino]-2-methylpentanoate
CID 43431384

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylpentanoate?
The IUPAC name of methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylpentanoate (CID 43431506) is methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylpentanoate.
What is the SMILES notation for methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylpentanoate?
The canonical SMILES for methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylpentanoate is C/C=C/C=C/C(=O)NC(C)(CCC)C(=O)OC.
What is the InChIKey of methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylpentanoate?
The InChIKey is WUJCJVFBYWXTBA-ZIRGRKGMSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-7-8-9-11(15)14-13(3,10-6-2)12(16)17-4/h5,7-9H,6,10H2,1-4H3,(H,14,15)/b7-5+,9-8+.
What are the key properties of methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylpentanoate?
methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylpentanoate has a molecular weight of 239.31 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylpentanoate is sourced from PubChem (CID 43431506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).