2-[[(Z)-2-hydroxyoct-2-enyl]-dipentylazaniumyl]propanoate

C21H41NO3 — CID 177384303

IUPAC2-[[(Z)-2-hydroxyoct-2-enyl]-dipentylazaniumyl]propanoate
SMILESCCCCC/C=C(\O)C[N+](CCCCC)(CCCCC)C(C)C(=O)[O-]
InChIInChI=1S/C21H41NO3/c1-5-8-11-12-15-20(23)18-22(16-13-9-6-2,17-14-10-7-3)19(4)21(24)25/h15,19H,5-14,16-18H2,1-4H3,(H-,23,24,25)/b20-15-
InChIKeyRKQXYGLUUFNWIE-HKWRFOASSA-N
MW355.56 g/mol
LogP4.34
Rot. Bonds16

About 2-[[(Z)-2-hydroxyoct-2-enyl]-dipentylazaniumyl]propanoate

2-[[(Z)-2-hydroxyoct-2-enyl]-dipentylazaniumyl]propanoate (PubChem CID 177384303) has the molecular formula C21H41NO3 and a molecular weight of 355.56 g/mol. Its IUPAC name is 2-[[(Z)-2-hydroxyoct-2-enyl]-dipentylazaniumyl]propanoate.

Molecular Properties

Compound Name2-[[(Z)-2-hydroxyoct-2-enyl]-dipentylazaniumyl]propanoate
PubChem CID177384303
Molecular FormulaC21H41NO3
Molecular Weight355.56 g/mol
Exact Mass355.31
IUPAC Name2-[[(Z)-2-hydroxyoct-2-enyl]-dipentylazaniumyl]propanoate
SMILESCCCCC/C=C(\O)C[N+](CCCCC)(CCCCC)C(C)C(=O)[O-]
InChIInChI=1S/C21H41NO3/c1-5-8-11-12-15-20(23)18-22(16-13-9-6-2,17-14-10-7-3)19(4)21(24)25/h15,19H,5-14,16-18H2,1-4H3,(H-,23,24,25)/b20-15-
InChIKeyRKQXYGLUUFNWIE-HKWRFOASSA-N
XLogP4.34
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.56
LogP ≤ 54.34
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

2-[2-hydroxyethyl-bis[(Z)-2-hydroxyoct-2-enyl]azaniumyl]propanoate
CID 177442494
1-carboxypropyl-(2-hydroxyethyl)-bis[(Z)-2-hydroxyoct-2-enyl]azanium
CID 101276057
4-[dibutyl-[(Z)-2-hydroxyoct-2-enyl]azaniumyl]butanoate
CID 177383693
2-carboxyethyl-[(Z)-2-hydroxyoct-2-enyl]-dipentylazanium
CID 101276781
2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate
CID 177445197
2-[bis(1-carboxyethyl)-[(E)-tetracos-15-enyl]azaniumyl]propanoate
CID 177494343
2-[bis(1-carboxyethyl)-octadecylazaniumyl]propanoate
CID 177468186
2-[bis(1-carboxyethyl)-dodecylazaniumyl]propanoate
CID 177474284
2-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate
CID 177475838
2-[bis(1-carboxyethyl)-[(E)-henicos-3-enyl]azaniumyl]propanoate
CID 177495025
2-[bis(1-carboxyethyl)-[(E)-hexadec-11-enyl]azaniumyl]propanoate
CID 177433078
1-carboxyethyl(trihexyl)azanium
CID 139977305

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-hydroxyoct-2-enyl]-dipentylazaniumyl]propanoate?
The IUPAC name of 2-[[(Z)-2-hydroxyoct-2-enyl]-dipentylazaniumyl]propanoate (CID 177384303) is 2-[[(Z)-2-hydroxyoct-2-enyl]-dipentylazaniumyl]propanoate.
What is the SMILES notation for 2-[[(Z)-2-hydroxyoct-2-enyl]-dipentylazaniumyl]propanoate?
The canonical SMILES for 2-[[(Z)-2-hydroxyoct-2-enyl]-dipentylazaniumyl]propanoate is CCCCC/C=C(\O)C[N+](CCCCC)(CCCCC)C(C)C(=O)[O-].
What is the InChIKey of 2-[[(Z)-2-hydroxyoct-2-enyl]-dipentylazaniumyl]propanoate?
The InChIKey is RKQXYGLUUFNWIE-HKWRFOASSA-N. The full InChI is InChI=1S/C21H41NO3/c1-5-8-11-12-15-20(23)18-22(16-13-9-6-2,17-14-10-7-3)19(4)21(24)25/h15,19H,5-14,16-18H2,1-4H3,(H-,23,24,25)/b20-15-.
What are the key properties of 2-[[(Z)-2-hydroxyoct-2-enyl]-dipentylazaniumyl]propanoate?
2-[[(Z)-2-hydroxyoct-2-enyl]-dipentylazaniumyl]propanoate has a molecular weight of 355.56 g/mol, XLogP of 4.34, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-hydroxyoct-2-enyl]-dipentylazaniumyl]propanoate is sourced from PubChem (CID 177384303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).