2-(3-methylbut-2-enoylamino)hexanoic acid

C11H19NO3 — CID 43469872

IUPAC2-(3-methylbut-2-enoylamino)hexanoic acid
SMILESCCCCC(NC(=O)C=C(C)C)C(=O)O
InChIInChI=1S/C11H19NO3/c1-4-5-6-9(11(14)15)12-10(13)7-8(2)3/h7,9H,4-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyBLKUTGOXBYMPRY-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.71
Rot. Bonds6

About 2-(3-methylbut-2-enoylamino)hexanoic acid

2-(3-methylbut-2-enoylamino)hexanoic acid (PubChem CID 43469872) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-(3-methylbut-2-enoylamino)hexanoic acid.

Molecular Properties

Compound Name2-(3-methylbut-2-enoylamino)hexanoic acid
PubChem CID43469872
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2-(3-methylbut-2-enoylamino)hexanoic acid
SMILESCCCCC(NC(=O)C=C(C)C)C(=O)O
InChIInChI=1S/C11H19NO3/c1-4-5-6-9(11(14)15)12-10(13)7-8(2)3/h7,9H,4-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyBLKUTGOXBYMPRY-UHFFFAOYSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-methylbut-2-enoylamino)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-enoylamino)hexanoic acid?
The IUPAC name of 2-(3-methylbut-2-enoylamino)hexanoic acid (CID 43469872) is 2-(3-methylbut-2-enoylamino)hexanoic acid.
What is the SMILES notation for 2-(3-methylbut-2-enoylamino)hexanoic acid?
The canonical SMILES for 2-(3-methylbut-2-enoylamino)hexanoic acid is CCCCC(NC(=O)C=C(C)C)C(=O)O.
What is the InChIKey of 2-(3-methylbut-2-enoylamino)hexanoic acid?
The InChIKey is BLKUTGOXBYMPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-4-5-6-9(11(14)15)12-10(13)7-8(2)3/h7,9H,4-6H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 2-(3-methylbut-2-enoylamino)hexanoic acid?
2-(3-methylbut-2-enoylamino)hexanoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enoylamino)hexanoic acid is sourced from PubChem (CID 43469872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).