methyl (2E,5E)-2-(3-methyl-2-oxobutanimidoyl)octa-2,5-dienoate

C14H21NO3 — CID 168979950

IUPACmethyl (2E,5E)-2-(3-methyl-2-oxobutanimidoyl)octa-2,5-dienoate
SMILES[H]/N=C(C(=O)C(C)C)/C(=C\C/C=C/CC)C(=O)OC
InChIInChI=1S/C14H21NO3/c1-5-6-7-8-9-11(14(17)18-4)12(15)13(16)10(2)3/h6-7,9-10,15H,5,8H2,1-4H3/b7-6+,11-9+,15-12-
InChIKeyJVTMOSLDIOFOAK-QZVILDLXSA-N
MW251.33 g/mol
LogP2.69
Rot. Bonds7

About methyl (2E,5E)-2-(3-methyl-2-oxobutanimidoyl)octa-2,5-dienoate

methyl (2E,5E)-2-(3-methyl-2-oxobutanimidoyl)octa-2,5-dienoate (PubChem CID 168979950) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl (2E,5E)-2-(3-methyl-2-oxobutanimidoyl)octa-2,5-dienoate.

Molecular Properties

Compound Namemethyl (2E,5E)-2-(3-methyl-2-oxobutanimidoyl)octa-2,5-dienoate
PubChem CID168979950
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl (2E,5E)-2-(3-methyl-2-oxobutanimidoyl)octa-2,5-dienoate
SMILES[H]/N=C(C(=O)C(C)C)/C(=C\C/C=C/CC)C(=O)OC
InChIInChI=1S/C14H21NO3/c1-5-6-7-8-9-11(14(17)18-4)12(15)13(16)10(2)3/h6-7,9-10,15H,5,8H2,1-4H3/b7-6+,11-9+,15-12-
InChIKeyJVTMOSLDIOFOAK-QZVILDLXSA-N
XLogP2.69
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 7-imino-6-methylcyclohepta-1,3-diene-1-carboxylate
CID 123448541
methyl (E)-2-(3-methyl-2-oxobutanimidoyl)oct-2-enoate
CID 168980217
Methyl 6-(2-methylpropanoyl)-2,3-dihydropyridine-5-carboxylate
CID 170077213
methyl (2E,5Z)-3-imino-5-[(Z)-prop-1-enyl]-2-prop-2-enylideneocta-5,7-dienoate
CID 141882548

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5E)-2-(3-methyl-2-oxobutanimidoyl)octa-2,5-dienoate?
The IUPAC name of methyl (2E,5E)-2-(3-methyl-2-oxobutanimidoyl)octa-2,5-dienoate (CID 168979950) is methyl (2E,5E)-2-(3-methyl-2-oxobutanimidoyl)octa-2,5-dienoate.
What is the SMILES notation for methyl (2E,5E)-2-(3-methyl-2-oxobutanimidoyl)octa-2,5-dienoate?
The canonical SMILES for methyl (2E,5E)-2-(3-methyl-2-oxobutanimidoyl)octa-2,5-dienoate is [H]/N=C(C(=O)C(C)C)/C(=C\C/C=C/CC)C(=O)OC.
What is the InChIKey of methyl (2E,5E)-2-(3-methyl-2-oxobutanimidoyl)octa-2,5-dienoate?
The InChIKey is JVTMOSLDIOFOAK-QZVILDLXSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-6-7-8-9-11(14(17)18-4)12(15)13(16)10(2)3/h6-7,9-10,15H,5,8H2,1-4H3/b7-6+,11-9+,15-12-.
What are the key properties of methyl (2E,5E)-2-(3-methyl-2-oxobutanimidoyl)octa-2,5-dienoate?
methyl (2E,5E)-2-(3-methyl-2-oxobutanimidoyl)octa-2,5-dienoate has a molecular weight of 251.33 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5E)-2-(3-methyl-2-oxobutanimidoyl)octa-2,5-dienoate is sourced from PubChem (CID 168979950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).