4-carboxybutyl-[(E)-2-hydroxyoct-5-enyl]-dimethylazanium

C15H30NO3+ — CID 101276536

IUPAC4-carboxybutyl-[(E)-2-hydroxyoct-5-enyl]-dimethylazanium
SMILESCC/C=C/CCC(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/h5-6,14,17H,4,7-13H2,1-3H3/p+1/b6-5+
InChIKeyGWKYFJBAGXXNEN-AATRIKPKSA-O
MW272.41 g/mol
LogP2.42
Rot. Bonds11

About 4-carboxybutyl-[(E)-2-hydroxyoct-5-enyl]-dimethylazanium

4-carboxybutyl-[(E)-2-hydroxyoct-5-enyl]-dimethylazanium (PubChem CID 101276536) has the molecular formula C15H30NO3+ and a molecular weight of 272.41 g/mol. Its IUPAC name is 4-carboxybutyl-[(E)-2-hydroxyoct-5-enyl]-dimethylazanium.

Molecular Properties

Compound Name4-carboxybutyl-[(E)-2-hydroxyoct-5-enyl]-dimethylazanium
PubChem CID101276536
Molecular FormulaC15H30NO3+
Molecular Weight272.41 g/mol
Exact Mass272.22
IUPAC Name4-carboxybutyl-[(E)-2-hydroxyoct-5-enyl]-dimethylazanium
SMILESCC/C=C/CCC(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/h5-6,14,17H,4,7-13H2,1-3H3/p+1/b6-5+
InChIKeyGWKYFJBAGXXNEN-AATRIKPKSA-O
XLogP2.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

4-carboxybutyl-(2-hydroxyoct-7-enyl)-dimethylazanium
CID 101276538
3-hydroxynon-6-enoic acid
CID 57374123
carboxymethyl-diethyl-[(E)-2-hydroxyoct-5-enyl]azanium
CID 101276680
5-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]pentanoate
CID 177447355
12-hydroxyheptadec-14-enoic acid
CID 169277009
17-hydroxydocos-19-enoic acid
CID 169277016
bis(11-carboxyundecyl)-dimethylazanium
CID 102174919
(5Z,8Z,11Z)-2-hexadeca-7,10,13-trienylicosa-5,8,11-trienedioic acid
CID 87316349
dibutyl-(2-carboxybutyl)-[(E)-2-hydroxyoct-5-enyl]azanium
CID 101276616
5-[bis(4-carboxybutyl)-[(E)-tricos-20-enyl]azaniumyl]pentanoate
CID 177484362
(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoic acid
CID 165203838
henicosa-15,18-dienoic acid
CID 169277369

Frequently Asked Questions

What is the IUPAC name of 4-carboxybutyl-[(E)-2-hydroxyoct-5-enyl]-dimethylazanium?
The IUPAC name of 4-carboxybutyl-[(E)-2-hydroxyoct-5-enyl]-dimethylazanium (CID 101276536) is 4-carboxybutyl-[(E)-2-hydroxyoct-5-enyl]-dimethylazanium.
What is the SMILES notation for 4-carboxybutyl-[(E)-2-hydroxyoct-5-enyl]-dimethylazanium?
The canonical SMILES for 4-carboxybutyl-[(E)-2-hydroxyoct-5-enyl]-dimethylazanium is CC/C=C/CCC(O)C[N+](C)(C)CCCCC(=O)O.
What is the InChIKey of 4-carboxybutyl-[(E)-2-hydroxyoct-5-enyl]-dimethylazanium?
The InChIKey is GWKYFJBAGXXNEN-AATRIKPKSA-O. 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/h5-6,14,17H,4,7-13H2,1-3H3/p+1/b6-5+.
What are the key properties of 4-carboxybutyl-[(E)-2-hydroxyoct-5-enyl]-dimethylazanium?
4-carboxybutyl-[(E)-2-hydroxyoct-5-enyl]-dimethylazanium has a molecular weight of 272.41 g/mol, XLogP of 2.42, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxybutyl-[(E)-2-hydroxyoct-5-enyl]-dimethylazanium is sourced from PubChem (CID 101276536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).