(Z)-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]hex-4-en-3-one

C12H23NO2 — CID 90934417

IUPAC(Z)-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]hex-4-en-3-one
SMILESC/C=C(/CNC(CO)C(C)C)C(=O)CC
InChIInChI=1S/C12H23NO2/c1-5-10(12(15)6-2)7-13-11(8-14)9(3)4/h5,9,11,13-14H,6-8H2,1-4H3/b10-5-
InChIKeyASHKQBUFCPBXKA-YHYXMXQVSA-N
MW213.32 g/mol
LogP1.52
Rot. Bonds7

About (Z)-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]hex-4-en-3-one

(Z)-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]hex-4-en-3-one (PubChem CID 90934417) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (Z)-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]hex-4-en-3-one.

Molecular Properties

Compound Name(Z)-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]hex-4-en-3-one
PubChem CID90934417
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(Z)-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]hex-4-en-3-one
SMILESC/C=C(/CNC(CO)C(C)C)C(=O)CC
InChIInChI=1S/C12H23NO2/c1-5-10(12(15)6-2)7-13-11(8-14)9(3)4/h5,9,11,13-14H,6-8H2,1-4H3/b10-5-
InChIKeyASHKQBUFCPBXKA-YHYXMXQVSA-N
XLogP1.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]hex-4-en-3-one?
The IUPAC name of (Z)-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]hex-4-en-3-one (CID 90934417) is (Z)-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]hex-4-en-3-one.
What is the SMILES notation for (Z)-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]hex-4-en-3-one?
The canonical SMILES for (Z)-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]hex-4-en-3-one is C/C=C(/CNC(CO)C(C)C)C(=O)CC.
What is the InChIKey of (Z)-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]hex-4-en-3-one?
The InChIKey is ASHKQBUFCPBXKA-YHYXMXQVSA-N. The full InChI is InChI=1S/C12H23NO2/c1-5-10(12(15)6-2)7-13-11(8-14)9(3)4/h5,9,11,13-14H,6-8H2,1-4H3/b10-5-.
What are the key properties of (Z)-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]hex-4-en-3-one?
(Z)-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]hex-4-en-3-one has a molecular weight of 213.32 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]hex-4-en-3-one is sourced from PubChem (CID 90934417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).