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

C10H17NO2 — CID 42177333

IUPAC4-[bis(prop-2-enyl)azaniumyl]butanoate
SMILESC=CC[NH+](CC=C)CCCC(=O)[O-]
InChIInChI=1S/C10H17NO2/c1-3-7-11(8-4-2)9-5-6-10(12)13/h3-4H,1-2,5-9H2,(H,12,13)
InChIKeyYYWNJIGIQZJUOW-UHFFFAOYSA-N
MW183.25 g/mol
LogP-1.23
Rot. Bonds8

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

4-[bis(prop-2-enyl)azaniumyl]butanoate (PubChem CID 42177333) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)azaniumyl]butanoate.

Molecular Properties

Compound Name4-[bis(prop-2-enyl)azaniumyl]butanoate
PubChem CID42177333
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name4-[bis(prop-2-enyl)azaniumyl]butanoate
SMILESC=CC[NH+](CC=C)CCCC(=O)[O-]
InChIInChI=1S/C10H17NO2/c1-3-7-11(8-4-2)9-5-6-10(12)13/h3-4H,1-2,5-9H2,(H,12,13)
InChIKeyYYWNJIGIQZJUOW-UHFFFAOYSA-N
XLogP-1.23
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 5-1.23
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

4-[Dimethyl(prop-2-enyl)azaniumyl]butanoate
CID 90655227
4-(N,N-diallyl-N-methylammonio)-butanoate
CID 87275044
4-(Prop-2-enylamino)butanoic acid
CID 24689720
Methyl 4-(prop-2-enylamino)butanoate
CID 43216351
Butyl 4-(prop-2-enylamino)butanoate
CID 54043239
Ethyl 4-(prop-2-enylamino)butanoate
CID 54298068
Methyl 4-(but-3-enylamino)butanoate
CID 116034474
Butanoate;methyl-bis(prop-2-enyl)azanium
CID 141333460
Methyl 3-methyl-4-(prop-2-enylamino)butanoate
CID 163728905
4-[[(E)-but-2-enyl]amino]butanoic acid
CID 24694538
4-(Prop-2-enylazaniumyl)butanoate
CID 28169702
4-[[(E)-but-2-enyl]azaniumyl]butanoate
CID 28181135

Frequently Asked Questions

What is the IUPAC name of 4-[bis(prop-2-enyl)azaniumyl]butanoate?
The IUPAC name of 4-[bis(prop-2-enyl)azaniumyl]butanoate (CID 42177333) is 4-[bis(prop-2-enyl)azaniumyl]butanoate.
What is the SMILES notation for 4-[bis(prop-2-enyl)azaniumyl]butanoate?
The canonical SMILES for 4-[bis(prop-2-enyl)azaniumyl]butanoate is C=CC[NH+](CC=C)CCCC(=O)[O-].
What is the InChIKey of 4-[bis(prop-2-enyl)azaniumyl]butanoate?
The InChIKey is YYWNJIGIQZJUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-3-7-11(8-4-2)9-5-6-10(12)13/h3-4H,1-2,5-9H2,(H,12,13).
What are the key properties of 4-[bis(prop-2-enyl)azaniumyl]butanoate?
4-[bis(prop-2-enyl)azaniumyl]butanoate has a molecular weight of 183.25 g/mol, XLogP of -1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(prop-2-enyl)azaniumyl]butanoate is sourced from PubChem (CID 42177333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).