[3-carboxy-2-[(E)-dec-4-enoyl]oxypropyl]-trimethylazanium

C17H32NO4+ — CID 89350727

IUPAC[3-carboxy-2-[(E)-dec-4-enoyl]oxypropyl]-trimethylazanium
SMILESCCCCC/C=C/CCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C17H31NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h9-10,15H,5-8,11-14H2,1-4H3/p+1/b10-9+
InChIKeyOQWOHRPOYAVIOK-MDZDMXLPSA-O
MW314.45 g/mol
LogP3.00
Rot. Bonds12

About [3-carboxy-2-[(E)-dec-4-enoyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[(E)-dec-4-enoyl]oxypropyl]-trimethylazanium (PubChem CID 89350727) has the molecular formula C17H32NO4+ and a molecular weight of 314.45 g/mol. Its IUPAC name is [3-carboxy-2-[(E)-dec-4-enoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[(E)-dec-4-enoyl]oxypropyl]-trimethylazanium
PubChem CID89350727
Molecular FormulaC17H32NO4+
Molecular Weight314.45 g/mol
Exact Mass314.23
IUPAC Name[3-carboxy-2-[(E)-dec-4-enoyl]oxypropyl]-trimethylazanium
SMILESCCCCC/C=C/CCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C17H31NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h9-10,15H,5-8,11-14H2,1-4H3/p+1/b10-9+
InChIKeyOQWOHRPOYAVIOK-MDZDMXLPSA-O
XLogP3.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.00
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-pentadec-6-enoyloxypropyl)-trimethylazanium
CID 139920210
[(2R)-3-carboxy-2-[(Z)-(113C)octadec-9-enoyl]oxypropyl]-trimethylazanium
CID 117064252
[(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium
CID 175600253
[3-carboxy-2-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium
CID 138118657
[3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium
CID 156961947
(3-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium
CID 123828286
(3R)-3-[(Z)-dec-4-enoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate
CID 169437189
[(2R)-3-carboxy-2-[(Z)-tetradec-5-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride
CID 169446894
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748
[3-carboxy-2-[(Z)-13-carboxytridec-5-enoyl]oxypropyl]-trimethylazanium
CID 71464552
[3-carboxy-2-[(6E,10E,14E)-hexadeca-6,10,14-trienoyl]oxypropyl]-trimethylazanium
CID 156962302

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[(E)-dec-4-enoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[(E)-dec-4-enoyl]oxypropyl]-trimethylazanium (CID 89350727) is [3-carboxy-2-[(E)-dec-4-enoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[(E)-dec-4-enoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[(E)-dec-4-enoyl]oxypropyl]-trimethylazanium is CCCCC/C=C/CCC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-[(E)-dec-4-enoyl]oxypropyl]-trimethylazanium?
The InChIKey is OQWOHRPOYAVIOK-MDZDMXLPSA-O. The full InChI is InChI=1S/C17H31NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h9-10,15H,5-8,11-14H2,1-4H3/p+1/b10-9+.
What are the key properties of [3-carboxy-2-[(E)-dec-4-enoyl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[(E)-dec-4-enoyl]oxypropyl]-trimethylazanium has a molecular weight of 314.45 g/mol, XLogP of 3.00, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[(E)-dec-4-enoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 89350727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).