4-[diethyl(2-hydroxyoct-7-enyl)azaniumyl]butanoate

C16H31NO3 — CID 177435692

IUPAC4-[diethyl(2-hydroxyoct-7-enyl)azaniumyl]butanoate
SMILESC=CCCCCC(O)C[N+](CC)(CC)CCCC(=O)[O-]
InChIInChI=1S/C16H31NO3/c1-4-7-8-9-11-15(18)14-17(5-2,6-3)13-10-12-16(19)20/h4,15,18H,1,5-14H2,2-3H3
InChIKeyFBAKALHKNHIZJD-UHFFFAOYSA-N
MW285.43 g/mol
LogP1.48
Rot. Bonds13

About 4-[diethyl(2-hydroxyoct-7-enyl)azaniumyl]butanoate

4-[diethyl(2-hydroxyoct-7-enyl)azaniumyl]butanoate (PubChem CID 177435692) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 4-[diethyl(2-hydroxyoct-7-enyl)azaniumyl]butanoate.

Molecular Properties

Compound Name4-[diethyl(2-hydroxyoct-7-enyl)azaniumyl]butanoate
PubChem CID177435692
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name4-[diethyl(2-hydroxyoct-7-enyl)azaniumyl]butanoate
SMILESC=CCCCCC(O)C[N+](CC)(CC)CCCC(=O)[O-]
InChIInChI=1S/C16H31NO3/c1-4-7-8-9-11-15(18)14-17(5-2,6-3)13-10-12-16(19)20/h4,15,18H,1,5-14H2,2-3H3
InChIKeyFBAKALHKNHIZJD-UHFFFAOYSA-N
XLogP1.48
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[bis(3-carboxypropyl)-nonadec-18-enylazaniumyl]butanoate
CID 177486419
4-[bis(3-carboxypropyl)-tridec-12-enylazaniumyl]butanoate
CID 177447962
4-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-6-enyl]azaniumyl]butanoate
CID 177409827
2-carboxyethyl-(2-hydroxyoct-7-enyl)-dimethylazanium
CID 101276722
5-[bis(4-carboxybutyl)-tetracos-23-enylazaniumyl]pentanoate
CID 177410740
4-carboxybutyl-(2-hydroxyoct-7-enyl)-dimethylazanium
CID 101276538
cobalt;undec-10-enoate
CID 160733678
iron(2+);bis(undec-10-enoate)
CID 89315244
calcium undec-10-enoate
CID 23617473
lithium dec-9-enoate
CID 23716774
diethylalumanylium;undec-10-enoate
CID 21401828
indium(3+);octadec-1-ene;tris(tetradecanoate)
CID 175277283

Frequently Asked Questions

What is the IUPAC name of 4-[diethyl(2-hydroxyoct-7-enyl)azaniumyl]butanoate?
The IUPAC name of 4-[diethyl(2-hydroxyoct-7-enyl)azaniumyl]butanoate (CID 177435692) is 4-[diethyl(2-hydroxyoct-7-enyl)azaniumyl]butanoate.
What is the SMILES notation for 4-[diethyl(2-hydroxyoct-7-enyl)azaniumyl]butanoate?
The canonical SMILES for 4-[diethyl(2-hydroxyoct-7-enyl)azaniumyl]butanoate is C=CCCCCC(O)C[N+](CC)(CC)CCCC(=O)[O-].
What is the InChIKey of 4-[diethyl(2-hydroxyoct-7-enyl)azaniumyl]butanoate?
The InChIKey is FBAKALHKNHIZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-4-7-8-9-11-15(18)14-17(5-2,6-3)13-10-12-16(19)20/h4,15,18H,1,5-14H2,2-3H3.
What are the key properties of 4-[diethyl(2-hydroxyoct-7-enyl)azaniumyl]butanoate?
4-[diethyl(2-hydroxyoct-7-enyl)azaniumyl]butanoate has a molecular weight of 285.43 g/mol, XLogP of 1.48, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[diethyl(2-hydroxyoct-7-enyl)azaniumyl]butanoate is sourced from PubChem (CID 177435692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).