4-[methyl-bis(prop-2-enyl)azaniumyl]butanoate

C11H19NO2 — CID 87275044

IUPAC4-[methyl-bis(prop-2-enyl)azaniumyl]butanoate
SMILESC=CC[N+](C)(CC=C)CCCC(=O)[O-]
InChIInChI=1S/C11H19NO2/c1-4-8-12(3,9-5-2)10-6-7-11(13)14/h4-5H,1-2,6-10H2,3H3
InChIKeyQHNTWSBGPVGRIU-UHFFFAOYSA-N
MW197.28 g/mol
LogP0.34
Rot. Bonds8

About 4-[methyl-bis(prop-2-enyl)azaniumyl]butanoate

4-[methyl-bis(prop-2-enyl)azaniumyl]butanoate (PubChem CID 87275044) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 4-[methyl-bis(prop-2-enyl)azaniumyl]butanoate.

Molecular Properties

Compound Name4-[methyl-bis(prop-2-enyl)azaniumyl]butanoate
PubChem CID87275044
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name4-[methyl-bis(prop-2-enyl)azaniumyl]butanoate
SMILESC=CC[N+](C)(CC=C)CCCC(=O)[O-]
InChIInChI=1S/C11H19NO2/c1-4-8-12(3,9-5-2)10-6-7-11(13)14/h4-5H,1-2,6-10H2,3H3
InChIKeyQHNTWSBGPVGRIU-UHFFFAOYSA-N
XLogP0.34
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-[Dimethyl(prop-2-enyl)azaniumyl]butanoate
CID 90655227
Ethyl 4-(diallyl-amino)butanoate
CID 129826550
4-(Diprop-2-enylamino)butanoic acid
CID 14855695
4-[Bis(prop-2-enyl)amino]butanoic acid;hydrochloride
CID 14855696
4-[Methyl(prop-2-enyl)amino]butanoic acid
CID 19426631
Ethyl 4-[methyl(prop-2-enyl)amino]butanoate
CID 19426633
4-[Bis(prop-2-enyl)azaniumyl]butanoate
CID 42177333
Ethyl 4-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]butanoate
CID 46900986
Bis(3-carboxypropyl)-bis(prop-2-enyl)azanium
CID 57213889
Tert-butyl 4-(2,5-dihydropyrrol-1-yl)butanoate
CID 58373884
3-Carboxypropyl-methyl-bis(prop-2-enyl)azanium
CID 87275045
Butanoate;trimethyl(prop-2-enyl)azanium;hydrochloride
CID 88595496

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-bis(prop-2-enyl)azaniumyl]butanoate?
The IUPAC name of 4-[methyl-bis(prop-2-enyl)azaniumyl]butanoate (CID 87275044) is 4-[methyl-bis(prop-2-enyl)azaniumyl]butanoate.
What is the SMILES notation for 4-[methyl-bis(prop-2-enyl)azaniumyl]butanoate?
The canonical SMILES for 4-[methyl-bis(prop-2-enyl)azaniumyl]butanoate is C=CC[N+](C)(CC=C)CCCC(=O)[O-].
What is the InChIKey of 4-[methyl-bis(prop-2-enyl)azaniumyl]butanoate?
The InChIKey is QHNTWSBGPVGRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-4-8-12(3,9-5-2)10-6-7-11(13)14/h4-5H,1-2,6-10H2,3H3.
What are the key properties of 4-[methyl-bis(prop-2-enyl)azaniumyl]butanoate?
4-[methyl-bis(prop-2-enyl)azaniumyl]butanoate has a molecular weight of 197.28 g/mol, XLogP of 0.34, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-bis(prop-2-enyl)azaniumyl]butanoate is sourced from PubChem (CID 87275044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).