acetyl-but-1-en-2-yl-methyl-propan-2-ylazanium

C10H20NO+ — CID 91033634

IUPACacetyl-but-1-en-2-yl-methyl-propan-2-ylazanium
SMILESC=C(CC)[N+](C)(C(C)=O)C(C)C
InChIInChI=1S/C10H20NO/c1-7-9(4)11(6,8(2)3)10(5)12/h8H,4,7H2,1-3,5-6H3/q+1
InChIKeyXGMBNBIIBRWABK-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.31
Rot. Bonds3

About acetyl-but-1-en-2-yl-methyl-propan-2-ylazanium

acetyl-but-1-en-2-yl-methyl-propan-2-ylazanium (PubChem CID 91033634) has the molecular formula C10H20NO+ and a molecular weight of 170.28 g/mol. Its IUPAC name is acetyl-but-1-en-2-yl-methyl-propan-2-ylazanium.

Molecular Properties

Compound Nameacetyl-but-1-en-2-yl-methyl-propan-2-ylazanium
PubChem CID91033634
Molecular FormulaC10H20NO+
Molecular Weight170.28 g/mol
Exact Mass170.15
IUPAC Nameacetyl-but-1-en-2-yl-methyl-propan-2-ylazanium
SMILESC=C(CC)[N+](C)(C(C)=O)C(C)C
InChIInChI=1S/C10H20NO/c1-7-9(4)11(6,8(2)3)10(5)12/h8H,4,7H2,1-3,5-6H3/q+1
InChIKeyXGMBNBIIBRWABK-UHFFFAOYSA-N
XLogP2.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-but-1-enyl]-N-propylacetamide
CID 13169223
N-ethyl-N-prop-1-en-2-ylacetamide
CID 10964512
N,N-bis(but-1-en-2-yl)acetamide
CID 19688337
N-propan-2-yl-N-prop-1-en-2-ylacetamide
CID 20696418
N-but-1-en-2-yl-N-methylpropanamide
CID 59841328
1-(2-Methylideneazetidin-1-yl)ethanone
CID 68195507
N-(3-methylbut-3-en-2-yl)-N-propan-2-ylacetamide
CID 89268630
N-[2-[but-1-en-2-yl(methyl)amino]ethyl]-N-methylpropanamide
CID 126748317
N-methyl-N-[2-[methyl(3-methylbut-1-en-2-yl)amino]ethyl]acetamide
CID 129024448
N-ethyl-N-[(E)-hex-3-en-3-yl]acetamide
CID 139420295
N-[(Z)-1-aminobut-1-en-2-yl]-N-methylpropanamide
CID 141994034
N-butyl-N-pent-1-en-2-ylacetamide
CID 142275703

Frequently Asked Questions

What is the IUPAC name of acetyl-but-1-en-2-yl-methyl-propan-2-ylazanium?
The IUPAC name of acetyl-but-1-en-2-yl-methyl-propan-2-ylazanium (CID 91033634) is acetyl-but-1-en-2-yl-methyl-propan-2-ylazanium.
What is the SMILES notation for acetyl-but-1-en-2-yl-methyl-propan-2-ylazanium?
The canonical SMILES for acetyl-but-1-en-2-yl-methyl-propan-2-ylazanium is C=C(CC)[N+](C)(C(C)=O)C(C)C.
What is the InChIKey of acetyl-but-1-en-2-yl-methyl-propan-2-ylazanium?
The InChIKey is XGMBNBIIBRWABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20NO/c1-7-9(4)11(6,8(2)3)10(5)12/h8H,4,7H2,1-3,5-6H3/q+1.
What are the key properties of acetyl-but-1-en-2-yl-methyl-propan-2-ylazanium?
acetyl-but-1-en-2-yl-methyl-propan-2-ylazanium has a molecular weight of 170.28 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl-but-1-en-2-yl-methyl-propan-2-ylazanium is sourced from PubChem (CID 91033634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).