N-hex-1-yn-3-yl-3-methylbut-2-enamide

C11H17NO — CID 103528675

IUPACN-hex-1-yn-3-yl-3-methylbut-2-enamide
SMILESC#CC(CCC)NC(=O)C=C(C)C
InChIInChI=1S/C11H17NO/c1-5-7-10(6-2)12-11(13)8-9(3)4/h2,8,10H,5,7H2,1,3-4H3,(H,12,13)
InChIKeyOFEWBVZLTWOUBK-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.87
Rot. Bonds4

About N-hex-1-yn-3-yl-3-methylbut-2-enamide

N-hex-1-yn-3-yl-3-methylbut-2-enamide (PubChem CID 103528675) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is N-hex-1-yn-3-yl-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-hex-1-yn-3-yl-3-methylbut-2-enamide
PubChem CID103528675
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC NameN-hex-1-yn-3-yl-3-methylbut-2-enamide
SMILESC#CC(CCC)NC(=O)C=C(C)C
InChIInChI=1S/C11H17NO/c1-5-7-10(6-2)12-11(13)8-9(3)4/h2,8,10H,5,7H2,1,3-4H3,(H,12,13)
InChIKeyOFEWBVZLTWOUBK-UHFFFAOYSA-N
XLogP1.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hex-1-yn-3-yl-3-methylbut-2-enamide?
The IUPAC name of N-hex-1-yn-3-yl-3-methylbut-2-enamide (CID 103528675) is N-hex-1-yn-3-yl-3-methylbut-2-enamide.
What is the SMILES notation for N-hex-1-yn-3-yl-3-methylbut-2-enamide?
The canonical SMILES for N-hex-1-yn-3-yl-3-methylbut-2-enamide is C#CC(CCC)NC(=O)C=C(C)C.
What is the InChIKey of N-hex-1-yn-3-yl-3-methylbut-2-enamide?
The InChIKey is OFEWBVZLTWOUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-5-7-10(6-2)12-11(13)8-9(3)4/h2,8,10H,5,7H2,1,3-4H3,(H,12,13).
What are the key properties of N-hex-1-yn-3-yl-3-methylbut-2-enamide?
N-hex-1-yn-3-yl-3-methylbut-2-enamide has a molecular weight of 179.26 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-1-yn-3-yl-3-methylbut-2-enamide is sourced from PubChem (CID 103528675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).