methyl (E)-2-(3-methyl-2-oxobutanimidoyl)oct-2-enoate

C14H23NO3 — CID 168980217

IUPACmethyl (E)-2-(3-methyl-2-oxobutanimidoyl)oct-2-enoate
SMILES[H]/N=C(C(=O)C(C)C)/C(=C\CCCCC)C(=O)OC
InChIInChI=1S/C14H23NO3/c1-5-6-7-8-9-11(14(17)18-4)12(15)13(16)10(2)3/h9-10,15H,5-8H2,1-4H3/b11-9+,15-12-
InChIKeyGHMZANBZSDWPOZ-HTQMBMLDSA-N
MW253.34 g/mol
LogP2.91
Rot. Bonds8

About methyl (E)-2-(3-methyl-2-oxobutanimidoyl)oct-2-enoate

methyl (E)-2-(3-methyl-2-oxobutanimidoyl)oct-2-enoate (PubChem CID 168980217) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is methyl (E)-2-(3-methyl-2-oxobutanimidoyl)oct-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(3-methyl-2-oxobutanimidoyl)oct-2-enoate
PubChem CID168980217
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Namemethyl (E)-2-(3-methyl-2-oxobutanimidoyl)oct-2-enoate
SMILES[H]/N=C(C(=O)C(C)C)/C(=C\CCCCC)C(=O)OC
InChIInChI=1S/C14H23NO3/c1-5-6-7-8-9-11(14(17)18-4)12(15)13(16)10(2)3/h9-10,15H,5-8H2,1-4H3/b11-9+,15-12-
InChIKeyGHMZANBZSDWPOZ-HTQMBMLDSA-N
XLogP2.91
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(3-methyl-2-oxobutanimidoyl)oct-2-enoate?
The IUPAC name of methyl (E)-2-(3-methyl-2-oxobutanimidoyl)oct-2-enoate (CID 168980217) is methyl (E)-2-(3-methyl-2-oxobutanimidoyl)oct-2-enoate.
What is the SMILES notation for methyl (E)-2-(3-methyl-2-oxobutanimidoyl)oct-2-enoate?
The canonical SMILES for methyl (E)-2-(3-methyl-2-oxobutanimidoyl)oct-2-enoate is [H]/N=C(C(=O)C(C)C)/C(=C\CCCCC)C(=O)OC.
What is the InChIKey of methyl (E)-2-(3-methyl-2-oxobutanimidoyl)oct-2-enoate?
The InChIKey is GHMZANBZSDWPOZ-HTQMBMLDSA-N. The full InChI is InChI=1S/C14H23NO3/c1-5-6-7-8-9-11(14(17)18-4)12(15)13(16)10(2)3/h9-10,15H,5-8H2,1-4H3/b11-9+,15-12-.
What are the key properties of methyl (E)-2-(3-methyl-2-oxobutanimidoyl)oct-2-enoate?
methyl (E)-2-(3-methyl-2-oxobutanimidoyl)oct-2-enoate has a molecular weight of 253.34 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(3-methyl-2-oxobutanimidoyl)oct-2-enoate is sourced from PubChem (CID 168980217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).