bis(prop-2-enyl)azanium acetate

C8H15NO2 — CID 134716123

IUPACbis(prop-2-enyl)azanium acetate
SMILESC=CC[NH2+]CC=C.CC(=O)[O-]
InChIInChI=1S/C6H11N.C2H4O2/c1-3-5-7-6-4-2;1-2(3)4/h3-4,7H,1-2,5-6H2;1H3,(H,3,4)
InChIKeyYCXBVQDAQBWWJI-UHFFFAOYSA-N
MW157.21 g/mol
LogP-1.32
Rot. Bonds4

About bis(prop-2-enyl)azanium acetate

bis(prop-2-enyl)azanium acetate (PubChem CID 134716123) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is bis(prop-2-enyl)azanium acetate.

Molecular Properties

Compound Namebis(prop-2-enyl)azanium acetate
PubChem CID134716123
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Namebis(prop-2-enyl)azanium acetate
SMILESC=CC[NH2+]CC=C.CC(=O)[O-]
InChIInChI=1S/C6H11N.C2H4O2/c1-3-5-7-6-4-2;1-2(3)4/h3-4,7H,1-2,5-6H2;1H3,(H,3,4)
InChIKeyYCXBVQDAQBWWJI-UHFFFAOYSA-N
XLogP-1.32
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 5-1.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl)azanium acetate?
The IUPAC name of bis(prop-2-enyl)azanium acetate (CID 134716123) is bis(prop-2-enyl)azanium acetate.
What is the SMILES notation for bis(prop-2-enyl)azanium acetate?
The canonical SMILES for bis(prop-2-enyl)azanium acetate is C=CC[NH2+]CC=C.CC(=O)[O-].
What is the InChIKey of bis(prop-2-enyl)azanium acetate?
The InChIKey is YCXBVQDAQBWWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N.C2H4O2/c1-3-5-7-6-4-2;1-2(3)4/h3-4,7H,1-2,5-6H2;1H3,(H,3,4).
What are the key properties of bis(prop-2-enyl)azanium acetate?
bis(prop-2-enyl)azanium acetate has a molecular weight of 157.21 g/mol, XLogP of -1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl)azanium acetate is sourced from PubChem (CID 134716123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).