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

C9H17NO2 — CID 90655227

IUPAC4-[dimethyl(prop-2-enyl)azaniumyl]butanoate
SMILESC=CC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C9H17NO2/c1-4-7-10(2,3)8-5-6-9(11)12/h4H,1,5-8H2,2-3H3
InChIKeySYGGQSAYFXNZBV-UHFFFAOYSA-N
MW171.24 g/mol
LogP-0.22
Rot. Bonds6

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

4-[dimethyl(prop-2-enyl)azaniumyl]butanoate (PubChem CID 90655227) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 4-[dimethyl(prop-2-enyl)azaniumyl]butanoate.

Molecular Properties

Compound Name4-[dimethyl(prop-2-enyl)azaniumyl]butanoate
PubChem CID90655227
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name4-[dimethyl(prop-2-enyl)azaniumyl]butanoate
SMILESC=CC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C9H17NO2/c1-4-7-10(2,3)8-5-6-9(11)12/h4H,1,5-8H2,2-3H3
InChIKeySYGGQSAYFXNZBV-UHFFFAOYSA-N
XLogP-0.22
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.22
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-(N,N-diallyl-N-methylammonio)-butanoate
CID 87275044
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-[dimethyl(prop-2-enyl)azaniumyl]butanoate?
The IUPAC name of 4-[dimethyl(prop-2-enyl)azaniumyl]butanoate (CID 90655227) is 4-[dimethyl(prop-2-enyl)azaniumyl]butanoate.
What is the SMILES notation for 4-[dimethyl(prop-2-enyl)azaniumyl]butanoate?
The canonical SMILES for 4-[dimethyl(prop-2-enyl)azaniumyl]butanoate is C=CC[N+](C)(C)CCCC(=O)[O-].
What is the InChIKey of 4-[dimethyl(prop-2-enyl)azaniumyl]butanoate?
The InChIKey is SYGGQSAYFXNZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-7-10(2,3)8-5-6-9(11)12/h4H,1,5-8H2,2-3H3.
What are the key properties of 4-[dimethyl(prop-2-enyl)azaniumyl]butanoate?
4-[dimethyl(prop-2-enyl)azaniumyl]butanoate has a molecular weight of 171.24 g/mol, XLogP of -0.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl(prop-2-enyl)azaniumyl]butanoate is sourced from PubChem (CID 90655227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).