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

C13H21NO3 — CID 43404381

IUPACmethyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate
SMILESC/C=C/C=C/C(=O)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C13H21NO3/c1-5-6-7-8-12(15)14-11(9-10(2)3)13(16)17-4/h5-8,10-11H,9H2,1-4H3,(H,14,15)/b6-5+,8-7+
InChIKeyOPNZDSUCEVCLOD-BSWSSELBSA-N
MW239.31 g/mol
LogP1.82
Rot. Bonds6

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

methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate (PubChem CID 43404381) 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]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate
PubChem CID43404381
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namemethyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate
SMILESC/C=C/C=C/C(=O)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C13H21NO3/c1-5-6-7-8-12(15)14-11(9-10(2)3)13(16)17-4/h5-8,10-11H,9H2,1-4H3,(H,14,15)/b6-5+,8-7+
InChIKeyOPNZDSUCEVCLOD-BSWSSELBSA-N
XLogP1.82
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 ≤ 51.82
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate (CID 43404381) is methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate is C/C=C/C=C/C(=O)NC(CC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate?
The InChIKey is OPNZDSUCEVCLOD-BSWSSELBSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-6-7-8-12(15)14-11(9-10(2)3)13(16)17-4/h5-8,10-11H,9H2,1-4H3,(H,14,15)/b6-5+,8-7+.
What are the key properties of methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate?
methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate has a molecular weight of 239.31 g/mol, XLogP of 1.82, 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]-4-methylpentanoate is sourced from PubChem (CID 43404381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).