(2E,4E)-N-(2-hydroxyethyl)-2-methyl-6-oxohepta-2,4-dienamide

C10H15NO3 — CID 171121049

IUPAC(2E,4E)-N-(2-hydroxyethyl)-2-methyl-6-oxohepta-2,4-dienamide
SMILESCC(=O)/C=C/C=C(\C)C(=O)NCCO
InChIInChI=1S/C10H15NO3/c1-8(4-3-5-9(2)13)10(14)11-6-7-12/h3-5,12H,6-7H2,1-2H3,(H,11,14)/b5-3+,8-4+
InChIKeyWQCAJGYNYVBEIO-MSLMYCKWSA-N
MW197.23 g/mol
LogP0.19
Rot. Bonds5

About (2E,4E)-N-(2-hydroxyethyl)-2-methyl-6-oxohepta-2,4-dienamide

(2E,4E)-N-(2-hydroxyethyl)-2-methyl-6-oxohepta-2,4-dienamide (PubChem CID 171121049) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is (2E,4E)-N-(2-hydroxyethyl)-2-methyl-6-oxohepta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-(2-hydroxyethyl)-2-methyl-6-oxohepta-2,4-dienamide
PubChem CID171121049
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name(2E,4E)-N-(2-hydroxyethyl)-2-methyl-6-oxohepta-2,4-dienamide
SMILESCC(=O)/C=C/C=C(\C)C(=O)NCCO
InChIInChI=1S/C10H15NO3/c1-8(4-3-5-9(2)13)10(14)11-6-7-12/h3-5,12H,6-7H2,1-2H3,(H,11,14)/b5-3+,8-4+
InChIKeyWQCAJGYNYVBEIO-MSLMYCKWSA-N
XLogP0.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-(2-hydroxyethyl)-2-methyl-6-oxohepta-2,4-dienamide?
The IUPAC name of (2E,4E)-N-(2-hydroxyethyl)-2-methyl-6-oxohepta-2,4-dienamide (CID 171121049) is (2E,4E)-N-(2-hydroxyethyl)-2-methyl-6-oxohepta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-(2-hydroxyethyl)-2-methyl-6-oxohepta-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-(2-hydroxyethyl)-2-methyl-6-oxohepta-2,4-dienamide is CC(=O)/C=C/C=C(\C)C(=O)NCCO.
What is the InChIKey of (2E,4E)-N-(2-hydroxyethyl)-2-methyl-6-oxohepta-2,4-dienamide?
The InChIKey is WQCAJGYNYVBEIO-MSLMYCKWSA-N. The full InChI is InChI=1S/C10H15NO3/c1-8(4-3-5-9(2)13)10(14)11-6-7-12/h3-5,12H,6-7H2,1-2H3,(H,11,14)/b5-3+,8-4+.
What are the key properties of (2E,4E)-N-(2-hydroxyethyl)-2-methyl-6-oxohepta-2,4-dienamide?
(2E,4E)-N-(2-hydroxyethyl)-2-methyl-6-oxohepta-2,4-dienamide has a molecular weight of 197.23 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-(2-hydroxyethyl)-2-methyl-6-oxohepta-2,4-dienamide is sourced from PubChem (CID 171121049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).