2-methylidene-N-(3-methylpentan-3-yl)but-3-enamide

C11H19NO — CID 134386849

IUPAC2-methylidene-N-(3-methylpentan-3-yl)but-3-enamide
SMILESC=CC(=C)C(=O)NC(C)(CC)CC
InChIInChI=1S/C11H19NO/c1-6-9(4)10(13)12-11(5,7-2)8-3/h6H,1,4,7-8H2,2-3,5H3,(H,12,13)
InChIKeyUGHAKOOJJAKHID-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.42
Rot. Bonds5

About 2-methylidene-N-(3-methylpentan-3-yl)but-3-enamide

2-methylidene-N-(3-methylpentan-3-yl)but-3-enamide (PubChem CID 134386849) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 2-methylidene-N-(3-methylpentan-3-yl)but-3-enamide.

Molecular Properties

Compound Name2-methylidene-N-(3-methylpentan-3-yl)but-3-enamide
PubChem CID134386849
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name2-methylidene-N-(3-methylpentan-3-yl)but-3-enamide
SMILESC=CC(=C)C(=O)NC(C)(CC)CC
InChIInChI=1S/C11H19NO/c1-6-9(4)10(13)12-11(5,7-2)8-3/h6H,1,4,7-8H2,2-3,5H3,(H,12,13)
InChIKeyUGHAKOOJJAKHID-UHFFFAOYSA-N
XLogP2.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-methylidene-N-(3-methylpentan-3-yl)but-3-enamide?
The IUPAC name of 2-methylidene-N-(3-methylpentan-3-yl)but-3-enamide (CID 134386849) is 2-methylidene-N-(3-methylpentan-3-yl)but-3-enamide.
What is the SMILES notation for 2-methylidene-N-(3-methylpentan-3-yl)but-3-enamide?
The canonical SMILES for 2-methylidene-N-(3-methylpentan-3-yl)but-3-enamide is C=CC(=C)C(=O)NC(C)(CC)CC.
What is the InChIKey of 2-methylidene-N-(3-methylpentan-3-yl)but-3-enamide?
The InChIKey is UGHAKOOJJAKHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-6-9(4)10(13)12-11(5,7-2)8-3/h6H,1,4,7-8H2,2-3,5H3,(H,12,13).
What are the key properties of 2-methylidene-N-(3-methylpentan-3-yl)but-3-enamide?
2-methylidene-N-(3-methylpentan-3-yl)but-3-enamide has a molecular weight of 181.28 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-N-(3-methylpentan-3-yl)but-3-enamide is sourced from PubChem (CID 134386849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).