(E)-3-methyl-N-(2-methyl-4-oxohexan-3-yl)pent-2-enamide

C13H23NO2 — CID 121464223

IUPAC(E)-3-methyl-N-(2-methyl-4-oxohexan-3-yl)pent-2-enamide
SMILESCCC(=O)C(NC(=O)/C=C(\C)CC)C(C)C
InChIInChI=1S/C13H23NO2/c1-6-10(5)8-12(16)14-13(9(3)4)11(15)7-2/h8-9,13H,6-7H2,1-5H3,(H,14,16)/b10-8+
InChIKeyNWGVRZANCHLAMB-CSKARUKUSA-N
MW225.33 g/mol
LogP2.46
Rot. Bonds6

About (E)-3-methyl-N-(2-methyl-4-oxohexan-3-yl)pent-2-enamide

(E)-3-methyl-N-(2-methyl-4-oxohexan-3-yl)pent-2-enamide (PubChem CID 121464223) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (E)-3-methyl-N-(2-methyl-4-oxohexan-3-yl)pent-2-enamide.

Molecular Properties

Compound Name(E)-3-methyl-N-(2-methyl-4-oxohexan-3-yl)pent-2-enamide
PubChem CID121464223
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(E)-3-methyl-N-(2-methyl-4-oxohexan-3-yl)pent-2-enamide
SMILESCCC(=O)C(NC(=O)/C=C(\C)CC)C(C)C
InChIInChI=1S/C13H23NO2/c1-6-10(5)8-12(16)14-13(9(3)4)11(15)7-2/h8-9,13H,6-7H2,1-5H3,(H,14,16)/b10-8+
InChIKeyNWGVRZANCHLAMB-CSKARUKUSA-N
XLogP2.46
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-N-(2-methyl-4-oxohexan-3-yl)pent-2-enamide?
The IUPAC name of (E)-3-methyl-N-(2-methyl-4-oxohexan-3-yl)pent-2-enamide (CID 121464223) is (E)-3-methyl-N-(2-methyl-4-oxohexan-3-yl)pent-2-enamide.
What is the SMILES notation for (E)-3-methyl-N-(2-methyl-4-oxohexan-3-yl)pent-2-enamide?
The canonical SMILES for (E)-3-methyl-N-(2-methyl-4-oxohexan-3-yl)pent-2-enamide is CCC(=O)C(NC(=O)/C=C(\C)CC)C(C)C.
What is the InChIKey of (E)-3-methyl-N-(2-methyl-4-oxohexan-3-yl)pent-2-enamide?
The InChIKey is NWGVRZANCHLAMB-CSKARUKUSA-N. The full InChI is InChI=1S/C13H23NO2/c1-6-10(5)8-12(16)14-13(9(3)4)11(15)7-2/h8-9,13H,6-7H2,1-5H3,(H,14,16)/b10-8+.
What are the key properties of (E)-3-methyl-N-(2-methyl-4-oxohexan-3-yl)pent-2-enamide?
(E)-3-methyl-N-(2-methyl-4-oxohexan-3-yl)pent-2-enamide has a molecular weight of 225.33 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-N-(2-methyl-4-oxohexan-3-yl)pent-2-enamide is sourced from PubChem (CID 121464223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).