(E)-N-(2-hydroxyethyl)-2,4-dimethyl-3-oxonon-4-enamide

C13H23NO3 — CID 139589507

IUPAC(E)-N-(2-hydroxyethyl)-2,4-dimethyl-3-oxonon-4-enamide
SMILESCCCC/C=C(\C)C(=O)C(C)C(=O)NCCO
InChIInChI=1S/C13H23NO3/c1-4-5-6-7-10(2)12(16)11(3)13(17)14-8-9-15/h7,11,15H,4-6,8-9H2,1-3H3,(H,14,17)/b10-7+
InChIKeyQCSJTWOCRWORFI-JXMROGBWSA-N
MW241.33 g/mol
LogP1.44
Rot. Bonds8

About (E)-N-(2-hydroxyethyl)-2,4-dimethyl-3-oxonon-4-enamide

(E)-N-(2-hydroxyethyl)-2,4-dimethyl-3-oxonon-4-enamide (PubChem CID 139589507) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is (E)-N-(2-hydroxyethyl)-2,4-dimethyl-3-oxonon-4-enamide.

Molecular Properties

Compound Name(E)-N-(2-hydroxyethyl)-2,4-dimethyl-3-oxonon-4-enamide
PubChem CID139589507
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name(E)-N-(2-hydroxyethyl)-2,4-dimethyl-3-oxonon-4-enamide
SMILESCCCC/C=C(\C)C(=O)C(C)C(=O)NCCO
InChIInChI=1S/C13H23NO3/c1-4-5-6-7-10(2)12(16)11(3)13(17)14-8-9-15/h7,11,15H,4-6,8-9H2,1-3H3,(H,14,17)/b10-7+
InChIKeyQCSJTWOCRWORFI-JXMROGBWSA-N
XLogP1.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-hydroxyethyl)-2,4-dimethyl-3-oxonon-4-enamide?
The IUPAC name of (E)-N-(2-hydroxyethyl)-2,4-dimethyl-3-oxonon-4-enamide (CID 139589507) is (E)-N-(2-hydroxyethyl)-2,4-dimethyl-3-oxonon-4-enamide.
What is the SMILES notation for (E)-N-(2-hydroxyethyl)-2,4-dimethyl-3-oxonon-4-enamide?
The canonical SMILES for (E)-N-(2-hydroxyethyl)-2,4-dimethyl-3-oxonon-4-enamide is CCCC/C=C(\C)C(=O)C(C)C(=O)NCCO.
What is the InChIKey of (E)-N-(2-hydroxyethyl)-2,4-dimethyl-3-oxonon-4-enamide?
The InChIKey is QCSJTWOCRWORFI-JXMROGBWSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-5-6-7-10(2)12(16)11(3)13(17)14-8-9-15/h7,11,15H,4-6,8-9H2,1-3H3,(H,14,17)/b10-7+.
What are the key properties of (E)-N-(2-hydroxyethyl)-2,4-dimethyl-3-oxonon-4-enamide?
(E)-N-(2-hydroxyethyl)-2,4-dimethyl-3-oxonon-4-enamide has a molecular weight of 241.33 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-hydroxyethyl)-2,4-dimethyl-3-oxonon-4-enamide is sourced from PubChem (CID 139589507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).