2-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]acetate

C12H23NO3 — CID 177423350

IUPAC2-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]acetate
SMILESCCC/C=C/CC(O)C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C12H23NO3/c1-4-5-6-7-8-11(14)9-13(2,3)10-12(15)16/h6-7,11,14H,4-5,8-10H2,1-3H3/b7-6+
InChIKeyVPUCMRKFUIGRER-VOTSOKGWSA-N
MW229.32 g/mol
LogP-0.08
Rot. Bonds8

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

2-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]acetate (PubChem CID 177423350) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]acetate
PubChem CID177423350
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name2-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]acetate
SMILESCCC/C=C/CC(O)C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C12H23NO3/c1-4-5-6-7-8-11(14)9-13(2,3)10-12(15)16/h6-7,11,14H,4-5,8-10H2,1-3H3/b7-6+
InChIKeyVPUCMRKFUIGRER-VOTSOKGWSA-N
XLogP-0.08
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]pentanoate
CID 177447355
5-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-4-enyl]azaniumyl]pentanoate
CID 177495924
1-carboxypropyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium
CID 101276791
4-[diethyl-[(E)-2-hydroxyoct-4-enyl]azaniumyl]-2-methylbutanoate
CID 177383924
2-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium
CID 101276751
sodium (Z,12R)-12-hydroxyoctadec-9-enoate
CID 23687338
strontium bis((Z,12R)-12-hydroxyoctadec-9-enoate)
CID 139794810
potassium (12R)-12-hydroxyoctadec-9-enoate
CID 57353383
potassium;(Z,12R)-12-hydroxyoctadec-9-enoate;hydrochloride
CID 140621012
2-[[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazaniumyl]acetate
CID 177444176
aluminum;tris((Z,12R)-12-hydroxyoctadec-9-enoate);zinc
CID 173148136
11-hydroxyheptadec-13-enoic acid
CID 169277331

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]acetate?
The IUPAC name of 2-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]acetate (CID 177423350) is 2-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]acetate is CCC/C=C/CC(O)C[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]acetate?
The InChIKey is VPUCMRKFUIGRER-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-5-6-7-8-11(14)9-13(2,3)10-12(15)16/h6-7,11,14H,4-5,8-10H2,1-3H3/b7-6+.
What are the key properties of 2-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]acetate?
2-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]acetate has a molecular weight of 229.32 g/mol, XLogP of -0.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]acetate is sourced from PubChem (CID 177423350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).