2-[[(E)-2-hydroxyoct-6-enyl]-dipropylazaniumyl]propanoate

C17H33NO3 — CID 177390708

IUPAC2-[[(E)-2-hydroxyoct-6-enyl]-dipropylazaniumyl]propanoate
SMILESC/C=C/CCCC(O)C[N+](CCC)(CCC)C(C)C(=O)[O-]
InChIInChI=1S/C17H33NO3/c1-5-8-9-10-11-16(19)14-18(12-6-2,13-7-3)15(4)17(20)21/h5,8,15-16,19H,6-7,9-14H2,1-4H3/b8-5+
InChIKeyVTJIQIOOHWIQHM-VMPITWQZSA-N
MW299.45 g/mol
LogP1.87
Rot. Bonds12

About 2-[[(E)-2-hydroxyoct-6-enyl]-dipropylazaniumyl]propanoate

2-[[(E)-2-hydroxyoct-6-enyl]-dipropylazaniumyl]propanoate (PubChem CID 177390708) has the molecular formula C17H33NO3 and a molecular weight of 299.45 g/mol. Its IUPAC name is 2-[[(E)-2-hydroxyoct-6-enyl]-dipropylazaniumyl]propanoate.

Molecular Properties

Compound Name2-[[(E)-2-hydroxyoct-6-enyl]-dipropylazaniumyl]propanoate
PubChem CID177390708
Molecular FormulaC17H33NO3
Molecular Weight299.45 g/mol
Exact Mass299.25
IUPAC Name2-[[(E)-2-hydroxyoct-6-enyl]-dipropylazaniumyl]propanoate
SMILESC/C=C/CCCC(O)C[N+](CCC)(CCC)C(C)C(=O)[O-]
InChIInChI=1S/C17H33NO3/c1-5-8-9-10-11-16(19)14-18(12-6-2,13-7-3)15(4)17(20)21/h5,8,15-16,19H,6-7,9-14H2,1-4H3/b8-5+
InChIKeyVTJIQIOOHWIQHM-VMPITWQZSA-N
XLogP1.87
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.45
LogP ≤ 51.87
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

1-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipentylazanium
CID 101276489
4-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-6-enyl]azaniumyl]butanoate
CID 177409827
dec-8-en-4-ol
CID 56606618
(E)-dec-8-en-4-ol
CID 19937281
3-carboxybutyl-[(E)-2-hydroxyoct-6-enyl]-dimethylazanium
CID 101276529
1-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipropylazanium
CID 101276742
sodium 2-[1-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]propanoate
CID 101279633
calcium 2-[(E)-hex-4-enyl]butanedioate
CID 102118568
(E)-non-7-en-2-ol
CID 14615052
2-[bis(1-carboxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate
CID 177462704
2-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate
CID 177475838
1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium
CID 101276044

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-hydroxyoct-6-enyl]-dipropylazaniumyl]propanoate?
The IUPAC name of 2-[[(E)-2-hydroxyoct-6-enyl]-dipropylazaniumyl]propanoate (CID 177390708) is 2-[[(E)-2-hydroxyoct-6-enyl]-dipropylazaniumyl]propanoate.
What is the SMILES notation for 2-[[(E)-2-hydroxyoct-6-enyl]-dipropylazaniumyl]propanoate?
The canonical SMILES for 2-[[(E)-2-hydroxyoct-6-enyl]-dipropylazaniumyl]propanoate is C/C=C/CCCC(O)C[N+](CCC)(CCC)C(C)C(=O)[O-].
What is the InChIKey of 2-[[(E)-2-hydroxyoct-6-enyl]-dipropylazaniumyl]propanoate?
The InChIKey is VTJIQIOOHWIQHM-VMPITWQZSA-N. The full InChI is InChI=1S/C17H33NO3/c1-5-8-9-10-11-16(19)14-18(12-6-2,13-7-3)15(4)17(20)21/h5,8,15-16,19H,6-7,9-14H2,1-4H3/b8-5+.
What are the key properties of 2-[[(E)-2-hydroxyoct-6-enyl]-dipropylazaniumyl]propanoate?
2-[[(E)-2-hydroxyoct-6-enyl]-dipropylazaniumyl]propanoate has a molecular weight of 299.45 g/mol, XLogP of 1.87, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-hydroxyoct-6-enyl]-dipropylazaniumyl]propanoate is sourced from PubChem (CID 177390708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).