2-[[(Z)-2-hydroxyoct-1-enyl]-dipropylazaniumyl]acetate

C16H31NO3 — CID 177399171

IUPAC2-[[(Z)-2-hydroxyoct-1-enyl]-dipropylazaniumyl]acetate
SMILESCCCCCC/C(O)=C/[N+](CCC)(CCC)CC(=O)[O-]
InChIInChI=1S/C16H31NO3/c1-4-7-8-9-10-15(18)13-17(11-5-2,12-6-3)14-16(19)20/h13H,4-12,14H2,1-3H3,(H-,18,19,20)/b15-13-
InChIKeyZKVDMLQGGIVJRE-SQFISAMPSA-N
MW285.43 g/mol
LogP2.74
Rot. Bonds12

About 2-[[(Z)-2-hydroxyoct-1-enyl]-dipropylazaniumyl]acetate

2-[[(Z)-2-hydroxyoct-1-enyl]-dipropylazaniumyl]acetate (PubChem CID 177399171) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 2-[[(Z)-2-hydroxyoct-1-enyl]-dipropylazaniumyl]acetate.

Molecular Properties

Compound Name2-[[(Z)-2-hydroxyoct-1-enyl]-dipropylazaniumyl]acetate
PubChem CID177399171
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name2-[[(Z)-2-hydroxyoct-1-enyl]-dipropylazaniumyl]acetate
SMILESCCCCCC/C(O)=C/[N+](CCC)(CCC)CC(=O)[O-]
InChIInChI=1S/C16H31NO3/c1-4-7-8-9-10-15(18)13-17(11-5-2,12-6-3)14-16(19)20/h13H,4-12,14H2,1-3H3,(H-,18,19,20)/b15-13-
InChIKeyZKVDMLQGGIVJRE-SQFISAMPSA-N
XLogP2.74
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

carboxymethyl-diethyl-[(Z)-2-hydroxyoct-1-enyl]azanium
CID 101276676
2-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium
CID 101276492
1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipropylazanium
CID 101276836
hexadecanoate;2-(trimethylazaniumyl)acetate
CID 22242455
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
hexadecanoate;tetramethylazanium
CID 14251637
2-[dodecyl(dimethyl)azaniumyl]acetate
CID 172850444
19-(tributylazaniumyl)nonadecanoate
CID 172767534
10-(tributylazaniumyl)decanoate
CID 172737661
cerium(3+);tris(heptadecanoate)
CID 109374153

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-hydroxyoct-1-enyl]-dipropylazaniumyl]acetate?
The IUPAC name of 2-[[(Z)-2-hydroxyoct-1-enyl]-dipropylazaniumyl]acetate (CID 177399171) is 2-[[(Z)-2-hydroxyoct-1-enyl]-dipropylazaniumyl]acetate.
What is the SMILES notation for 2-[[(Z)-2-hydroxyoct-1-enyl]-dipropylazaniumyl]acetate?
The canonical SMILES for 2-[[(Z)-2-hydroxyoct-1-enyl]-dipropylazaniumyl]acetate is CCCCCC/C(O)=C/[N+](CCC)(CCC)CC(=O)[O-].
What is the InChIKey of 2-[[(Z)-2-hydroxyoct-1-enyl]-dipropylazaniumyl]acetate?
The InChIKey is ZKVDMLQGGIVJRE-SQFISAMPSA-N. The full InChI is InChI=1S/C16H31NO3/c1-4-7-8-9-10-15(18)13-17(11-5-2,12-6-3)14-16(19)20/h13H,4-12,14H2,1-3H3,(H-,18,19,20)/b15-13-.
What are the key properties of 2-[[(Z)-2-hydroxyoct-1-enyl]-dipropylazaniumyl]acetate?
2-[[(Z)-2-hydroxyoct-1-enyl]-dipropylazaniumyl]acetate has a molecular weight of 285.43 g/mol, XLogP of 2.74, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-hydroxyoct-1-enyl]-dipropylazaniumyl]acetate is sourced from PubChem (CID 177399171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).