butanoate;methyl-bis(prop-2-enyl)azanium

C11H21NO2 — CID 141333460

IUPACbutanoate;methyl-bis(prop-2-enyl)azanium
SMILESC=CC[NH+](C)CC=C.CCCC(=O)[O-]
InChIInChI=1S/C7H13N.C4H8O2/c1-4-6-8(3)7-5-2;1-2-3-4(5)6/h4-5H,1-2,6-7H2,3H3;2-3H2,1H3,(H,5,6)
InChIKeyJPOOYSBJCHLDMN-UHFFFAOYSA-N
MW199.29 g/mol
LogP-0.59
Rot. Bonds6

About butanoate;methyl-bis(prop-2-enyl)azanium

butanoate;methyl-bis(prop-2-enyl)azanium (PubChem CID 141333460) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is butanoate;methyl-bis(prop-2-enyl)azanium.

Molecular Properties

Compound Namebutanoate;methyl-bis(prop-2-enyl)azanium
PubChem CID141333460
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Namebutanoate;methyl-bis(prop-2-enyl)azanium
SMILESC=CC[NH+](C)CC=C.CCCC(=O)[O-]
InChIInChI=1S/C7H13N.C4H8O2/c1-4-6-8(3)7-5-2;1-2-3-4(5)6/h4-5H,1-2,6-7H2,3H3;2-3H2,1H3,(H,5,6)
InChIKeyJPOOYSBJCHLDMN-UHFFFAOYSA-N
XLogP-0.59
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl-bis(prop-2-enyl)azanium acetate
CID 73556402
Diallylammonium acetate
CID 134716123
4-[Bis(prop-2-enyl)azaniumyl]butanoate
CID 42177333
Tris(prop-2-enyl)azanium acetate
CID 87689086
propanoic acid;N-prop-2-enylprop-2-en-1-amine
CID 87985553
methyl acetate;N-prop-2-enylprop-2-en-1-amine
CID 122505229
[4-[Methyl(prop-2-enyl)amino]butylamino] butanoate
CID 134504865
acetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine
CID 139410605
But-3-enoate;triethylazanium
CID 142665490
Dimethyl(prop-2-enyl)azanium acetate
CID 153523781
acetic acid;N-prop-2-enylprop-2-en-1-amine
CID 175051370
acetic acid;N-prop-2-enylprop-2-en-1-amine;hydrochloride
CID 175090067

Frequently Asked Questions

What is the IUPAC name of butanoate;methyl-bis(prop-2-enyl)azanium?
The IUPAC name of butanoate;methyl-bis(prop-2-enyl)azanium (CID 141333460) is butanoate;methyl-bis(prop-2-enyl)azanium.
What is the SMILES notation for butanoate;methyl-bis(prop-2-enyl)azanium?
The canonical SMILES for butanoate;methyl-bis(prop-2-enyl)azanium is C=CC[NH+](C)CC=C.CCCC(=O)[O-].
What is the InChIKey of butanoate;methyl-bis(prop-2-enyl)azanium?
The InChIKey is JPOOYSBJCHLDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.C4H8O2/c1-4-6-8(3)7-5-2;1-2-3-4(5)6/h4-5H,1-2,6-7H2,3H3;2-3H2,1H3,(H,5,6).
What are the key properties of butanoate;methyl-bis(prop-2-enyl)azanium?
butanoate;methyl-bis(prop-2-enyl)azanium has a molecular weight of 199.29 g/mol, XLogP of -0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanoate;methyl-bis(prop-2-enyl)azanium is sourced from PubChem (CID 141333460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).