(E,4R)-4-methyl-3-oxooct-6-enamide

C9H15NO2 — CID 88585823

IUPAC(E,4R)-4-methyl-3-oxooct-6-enamide
SMILESC/C=C/C[C@@H](C)C(=O)CC(N)=O
InChIInChI=1S/C9H15NO2/c1-3-4-5-7(2)8(11)6-9(10)12/h3-4,7H,5-6H2,1-2H3,(H2,10,12)/b4-3+/t7-/m1/s1
InChIKeyQUIGYBVUAXLVDQ-KGGZQZJCSA-N
MW169.22 g/mol
LogP1.03
Rot. Bonds5

About (E,4R)-4-methyl-3-oxooct-6-enamide

(E,4R)-4-methyl-3-oxooct-6-enamide (PubChem CID 88585823) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (E,4R)-4-methyl-3-oxooct-6-enamide.

Molecular Properties

Compound Name(E,4R)-4-methyl-3-oxooct-6-enamide
PubChem CID88585823
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(E,4R)-4-methyl-3-oxooct-6-enamide
SMILESC/C=C/C[C@@H](C)C(=O)CC(N)=O
InChIInChI=1S/C9H15NO2/c1-3-4-5-7(2)8(11)6-9(10)12/h3-4,7H,5-6H2,1-2H3,(H2,10,12)/b4-3+/t7-/m1/s1
InChIKeyQUIGYBVUAXLVDQ-KGGZQZJCSA-N
XLogP1.03
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4R)-4-methyl-3-oxooct-6-enamide?
The IUPAC name of (E,4R)-4-methyl-3-oxooct-6-enamide (CID 88585823) is (E,4R)-4-methyl-3-oxooct-6-enamide.
What is the SMILES notation for (E,4R)-4-methyl-3-oxooct-6-enamide?
The canonical SMILES for (E,4R)-4-methyl-3-oxooct-6-enamide is C/C=C/C[C@@H](C)C(=O)CC(N)=O.
What is the InChIKey of (E,4R)-4-methyl-3-oxooct-6-enamide?
The InChIKey is QUIGYBVUAXLVDQ-KGGZQZJCSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-4-5-7(2)8(11)6-9(10)12/h3-4,7H,5-6H2,1-2H3,(H2,10,12)/b4-3+/t7-/m1/s1.
What are the key properties of (E,4R)-4-methyl-3-oxooct-6-enamide?
(E,4R)-4-methyl-3-oxooct-6-enamide has a molecular weight of 169.22 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-4-methyl-3-oxooct-6-enamide is sourced from PubChem (CID 88585823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).