[3-carboxy-2-[(E)-hept-5-enoyl]oxypropyl]-trimethylazanium

C14H26NO4+ — CID 156962606

IUPAC[3-carboxy-2-[(E)-hept-5-enoyl]oxypropyl]-trimethylazanium
SMILESC/C=C/CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C14H25NO4/c1-5-6-7-8-9-14(18)19-12(10-13(16)17)11-15(2,3)4/h5-6,12H,7-11H2,1-4H3/p+1/b6-5+
InChIKeyHHQHYPIBDIJESJ-AATRIKPKSA-O
MW272.36 g/mol
LogP1.83
Rot. Bonds9

About [3-carboxy-2-[(E)-hept-5-enoyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[(E)-hept-5-enoyl]oxypropyl]-trimethylazanium (PubChem CID 156962606) has the molecular formula C14H26NO4+ and a molecular weight of 272.36 g/mol. Its IUPAC name is [3-carboxy-2-[(E)-hept-5-enoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[(E)-hept-5-enoyl]oxypropyl]-trimethylazanium
PubChem CID156962606
Molecular FormulaC14H26NO4+
Molecular Weight272.36 g/mol
Exact Mass272.19
IUPAC Name[3-carboxy-2-[(E)-hept-5-enoyl]oxypropyl]-trimethylazanium
SMILESC/C=C/CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C14H25NO4/c1-5-6-7-8-9-14(18)19-12(10-13(16)17)11-15(2,3)4/h5-6,12H,7-11H2,1-4H3/p+1/b6-5+
InChIKeyHHQHYPIBDIJESJ-AATRIKPKSA-O
XLogP1.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 51.83
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

[3-carboxy-2-[(6E,10E,14E)-hexadeca-6,10,14-trienoyl]oxypropyl]-trimethylazanium
CID 156962302
[3-carboxy-2-[(5E,7E)-nona-5,7-dienoyl]oxypropyl]-trimethylazanium
CID 156962747
[3-carboxy-2-[(Z)-13-carboxytridec-5-enoyl]oxypropyl]-trimethylazanium
CID 71464552
[3-carboxy-2-[(5E,10E)-11-carboxyundeca-5,10-dienoyl]oxypropyl]-trimethylazanium
CID 156961845
[3-carboxy-2-[(5E,7E,9E)-11-carboxyundeca-5,7,9-trienoyl]oxypropyl]-trimethylazanium
CID 156961886
[3-carboxy-2-[(5E,8E,11Z,14Z,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropyl]-trimethylazanium
CID 138284223
(3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium
CID 139920210
[3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium
CID 156961947
[(2R)-3-carboxy-2-[(Z)-(113C)octadec-9-enoyl]oxypropyl]-trimethylazanium
CID 117064252
[3-carboxy-2-(18-hydroxyoctadec-12-enoyloxy)propyl]-trimethylazanium
CID 88664300
[(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium
CID 175600253
[3-carboxy-2-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium
CID 138118657

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[(E)-hept-5-enoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[(E)-hept-5-enoyl]oxypropyl]-trimethylazanium (CID 156962606) is [3-carboxy-2-[(E)-hept-5-enoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[(E)-hept-5-enoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[(E)-hept-5-enoyl]oxypropyl]-trimethylazanium is C/C=C/CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-[(E)-hept-5-enoyl]oxypropyl]-trimethylazanium?
The InChIKey is HHQHYPIBDIJESJ-AATRIKPKSA-O. The full InChI is InChI=1S/C14H25NO4/c1-5-6-7-8-9-14(18)19-12(10-13(16)17)11-15(2,3)4/h5-6,12H,7-11H2,1-4H3/p+1/b6-5+.
What are the key properties of [3-carboxy-2-[(E)-hept-5-enoyl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[(E)-hept-5-enoyl]oxypropyl]-trimethylazanium has a molecular weight of 272.36 g/mol, XLogP of 1.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[(E)-hept-5-enoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 156962606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).