5-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]pentanoate

C15H29NO3 — CID 177447355

IUPAC5-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]pentanoate
SMILESCCC/C=C/CC(O)C[N+](C)(C)CCCCC(=O)[O-]
InChIInChI=1S/C15H29NO3/c1-4-5-6-7-10-14(17)13-16(2,3)12-9-8-11-15(18)19/h6-7,14,17H,4-5,8-13H2,1-3H3/b7-6+
InChIKeyVSZVZTRGYXVYHT-VOTSOKGWSA-N
MW271.40 g/mol
LogP1.09
Rot. Bonds11

About 5-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]pentanoate

5-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]pentanoate (PubChem CID 177447355) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is 5-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]pentanoate.

Molecular Properties

Compound Name5-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]pentanoate
PubChem CID177447355
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name5-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]pentanoate
SMILESCCC/C=C/CC(O)C[N+](C)(C)CCCCC(=O)[O-]
InChIInChI=1S/C15H29NO3/c1-4-5-6-7-10-14(17)13-16(2,3)12-9-8-11-15(18)19/h6-7,14,17H,4-5,8-13H2,1-3H3/b7-6+
InChIKeyVSZVZTRGYXVYHT-VOTSOKGWSA-N
XLogP1.09
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 51.09
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

2-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]acetate
CID 177423350
5-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-4-enyl]azaniumyl]pentanoate
CID 177495924
11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate
CID 88683102
potassium (12R)-12-hydroxyoctadec-9-enoate
CID 57353383
sodium (Z,12R)-12-hydroxyoctadec-9-enoate
CID 23687338
strontium bis((Z,12R)-12-hydroxyoctadec-9-enoate)
CID 139794810
potassium;(Z,12R)-12-hydroxyoctadec-9-enoate;hydrochloride
CID 140621012
aluminum;tris((Z,12R)-12-hydroxyoctadec-9-enoate);zinc
CID 173148136
4-[dimethyl-[2-[(Z)-octadec-9-enoyl]oxyhexadecyl]azaniumyl]butanoate
CID 88682241
4-carboxybutyl-[(E)-2-hydroxyoct-5-enyl]-dimethylazanium
CID 101276536
4-[diethyl-[(E)-2-hydroxyoct-4-enyl]azaniumyl]-2-methylbutanoate
CID 177383924
8-[decyl(dimethyl)azaniumyl]octanoate
CID 175686111

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]pentanoate?
The IUPAC name of 5-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]pentanoate (CID 177447355) is 5-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]pentanoate.
What is the SMILES notation for 5-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]pentanoate?
The canonical SMILES for 5-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]pentanoate is CCC/C=C/CC(O)C[N+](C)(C)CCCCC(=O)[O-].
What is the InChIKey of 5-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]pentanoate?
The InChIKey is VSZVZTRGYXVYHT-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H29NO3/c1-4-5-6-7-10-14(17)13-16(2,3)12-9-8-11-15(18)19/h6-7,14,17H,4-5,8-13H2,1-3H3/b7-6+.
What are the key properties of 5-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]pentanoate?
5-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]pentanoate has a molecular weight of 271.40 g/mol, XLogP of 1.09, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]pentanoate is sourced from PubChem (CID 177447355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).