2-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium

C17H34NO3+ — CID 101276751

IUPAC2-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium
SMILESCCC/C=C/CC(O)C[N+](CCC)(CCC)CCC(=O)O
InChIInChI=1S/C17H33NO3/c1-4-7-8-9-10-16(19)15-18(12-5-2,13-6-3)14-11-17(20)21/h8-9,16,19H,4-7,10-15H2,1-3H3/p+1/b9-8+
InChIKeyNOZBGTOGBSBQTR-CMDGGOBGSA-O
MW300.46 g/mol
LogP3.21
Rot. Bonds13

About 2-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium

2-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium (PubChem CID 101276751) has the molecular formula C17H34NO3+ and a molecular weight of 300.46 g/mol. Its IUPAC name is 2-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium.

Molecular Properties

Compound Name2-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium
PubChem CID101276751
Molecular FormulaC17H34NO3+
Molecular Weight300.46 g/mol
Exact Mass300.25
IUPAC Name2-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium
SMILESCCC/C=C/CC(O)C[N+](CCC)(CCC)CCC(=O)O
InChIInChI=1S/C17H33NO3/c1-4-7-8-9-10-16(19)15-18(12-5-2,13-6-3)14-11-17(20)21/h8-9,16,19H,4-7,10-15H2,1-3H3/p+1/b9-8+
InChIKeyNOZBGTOGBSBQTR-CMDGGOBGSA-O
XLogP3.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-carboxypropyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium
CID 101276791
11-hydroxyheptadec-13-enoic acid
CID 169277331
5-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-4-enyl]azaniumyl]pentanoate
CID 177495924
4-[diethyl-[(E)-2-hydroxyoct-4-enyl]azaniumyl]-2-methylbutanoate
CID 177383924
5-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]pentanoate
CID 177447355
2-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]acetate
CID 177423350
2-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium
CID 101276782
2-carboxyethyl-bis(2-hydroxyethyl)-[2-[(E)-oct-4-enoxy]ethyl]azanium
CID 101283358
2-carboxyethyl-diethyl-(2-hydroxyoctyl)azanium
CID 101276731
7-hydroxytridec-4-enoic acid
CID 162699563
CID 175884069
CID 175884069
(E)-8-hydroxyicos-5-enoic acid
CID 14748256

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium?
The IUPAC name of 2-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium (CID 101276751) is 2-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium.
What is the SMILES notation for 2-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium?
The canonical SMILES for 2-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium is CCC/C=C/CC(O)C[N+](CCC)(CCC)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium?
The InChIKey is NOZBGTOGBSBQTR-CMDGGOBGSA-O. The full InChI is InChI=1S/C17H33NO3/c1-4-7-8-9-10-16(19)15-18(12-5-2,13-6-3)14-11-17(20)21/h8-9,16,19H,4-7,10-15H2,1-3H3/p+1/b9-8+.
What are the key properties of 2-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium?
2-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium has a molecular weight of 300.46 g/mol, XLogP of 3.21, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium is sourced from PubChem (CID 101276751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).