tris(but-2-enyl)-(3-hydroxy-2-methylpropyl)azanium

C16H30NO+ — CID 57062260

IUPACtris(but-2-enyl)-(3-hydroxy-2-methylpropyl)azanium
SMILESCC=CC[N+](CC=CC)(CC=CC)CC(C)CO
InChIInChI=1S/C16H30NO/c1-5-8-11-17(12-9-6-2,13-10-7-3)14-16(4)15-18/h5-10,16,18H,11-15H2,1-4H3/q+1
InChIKeyOZQDOKYNVWFGAK-UHFFFAOYSA-N
MW252.42 g/mol
LogP3.16
Rot. Bonds9

About tris(but-2-enyl)-(3-hydroxy-2-methylpropyl)azanium

tris(but-2-enyl)-(3-hydroxy-2-methylpropyl)azanium (PubChem CID 57062260) has the molecular formula C16H30NO+ and a molecular weight of 252.42 g/mol. Its IUPAC name is tris(but-2-enyl)-(3-hydroxy-2-methylpropyl)azanium.

Molecular Properties

Compound Nametris(but-2-enyl)-(3-hydroxy-2-methylpropyl)azanium
PubChem CID57062260
Molecular FormulaC16H30NO+
Molecular Weight252.42 g/mol
Exact Mass252.23
IUPAC Nametris(but-2-enyl)-(3-hydroxy-2-methylpropyl)azanium
SMILESCC=CC[N+](CC=CC)(CC=CC)CC(C)CO
InChIInChI=1S/C16H30NO/c1-5-8-11-17(12-9-6-2,13-10-7-3)14-16(4)15-18/h5-10,16,18H,11-15H2,1-4H3/q+1
InChIKeyOZQDOKYNVWFGAK-UHFFFAOYSA-N
XLogP3.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tetrakis(3-hydroxy-2-methylpropyl)azanium
CID 19093143
2-methyldec-8-en-1-ol
CID 151918594
(E)-2-methylhept-5-ene-1,4-diol
CID 10606868
ethane;2-methylpropane-1,3-diol
CID 87127502
(E)-3-methyloct-6-en-1-ol
CID 14091580
[(E)-but-2-enyl]-[di(propan-2-yloxy)phosphorylmethyl]-diethylazanium
CID 10971072
2,4-dimethylpentane-1,5-diol
CID 10964552
(E,2R)-2,4-dimethylhex-4-en-1-ol
CID 10103193
(E,2R)-2-aminohex-4-en-1-ol
CID 11344006
(Z,2R,7S)-2-methyloct-4-ene-1,7-diol
CID 102067168
(Z,2S)-2-methylpent-3-en-1-ol
CID 101124729
(Z,2S)-2-ethylhex-4-en-1-ol
CID 89381426

Frequently Asked Questions

What is the IUPAC name of tris(but-2-enyl)-(3-hydroxy-2-methylpropyl)azanium?
The IUPAC name of tris(but-2-enyl)-(3-hydroxy-2-methylpropyl)azanium (CID 57062260) is tris(but-2-enyl)-(3-hydroxy-2-methylpropyl)azanium.
What is the SMILES notation for tris(but-2-enyl)-(3-hydroxy-2-methylpropyl)azanium?
The canonical SMILES for tris(but-2-enyl)-(3-hydroxy-2-methylpropyl)azanium is CC=CC[N+](CC=CC)(CC=CC)CC(C)CO.
What is the InChIKey of tris(but-2-enyl)-(3-hydroxy-2-methylpropyl)azanium?
The InChIKey is OZQDOKYNVWFGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30NO/c1-5-8-11-17(12-9-6-2,13-10-7-3)14-16(4)15-18/h5-10,16,18H,11-15H2,1-4H3/q+1.
What are the key properties of tris(but-2-enyl)-(3-hydroxy-2-methylpropyl)azanium?
tris(but-2-enyl)-(3-hydroxy-2-methylpropyl)azanium has a molecular weight of 252.42 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tris(but-2-enyl)-(3-hydroxy-2-methylpropyl)azanium is sourced from PubChem (CID 57062260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).