(3-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium

C19H36NO4+ — CID 123828286

IUPAC(3-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium
SMILESCCCCCCCCC=CCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C19H35NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h12-13,17H,5-11,14-16H2,1-4H3/p+1
InChIKeyYGBMLYOPRVODDT-UHFFFAOYSA-O
MW342.50 g/mol
LogP3.78
Rot. Bonds14

About (3-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium

(3-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium (PubChem CID 123828286) has the molecular formula C19H36NO4+ and a molecular weight of 342.50 g/mol. Its IUPAC name is (3-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium.

Molecular Properties

Compound Name(3-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium
PubChem CID123828286
Molecular FormulaC19H36NO4+
Molecular Weight342.50 g/mol
Exact Mass342.26
IUPAC Name(3-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium
SMILESCCCCCCCCC=CCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C19H35NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h12-13,17H,5-11,14-16H2,1-4H3/p+1
InChIKeyYGBMLYOPRVODDT-UHFFFAOYSA-O
XLogP3.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.50
LogP ≤ 53.78
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)-dec-4-enoyl]oxypropyl]-trimethylazanium
CID 89350727
[3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium
CID 156961947
3-[(E)-non-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962718
[3-carboxy-2-[(3E,7E)-deca-3,7-dienoyl]oxypropyl]-trimethylazanium
CID 156961552
[(2R)-3-carboxy-2-[(Z)-tetradec-5-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride
CID 169446894
(3R)-3-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 171117727
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748

Frequently Asked Questions

What is the IUPAC name of (3-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium?
The IUPAC name of (3-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium (CID 123828286) is (3-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium.
What is the SMILES notation for (3-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium?
The canonical SMILES for (3-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium is CCCCCCCCC=CCC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of (3-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium?
The InChIKey is YGBMLYOPRVODDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H35NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h12-13,17H,5-11,14-16H2,1-4H3/p+1.
What are the key properties of (3-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium?
(3-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium has a molecular weight of 342.50 g/mol, XLogP of 3.78, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium is sourced from PubChem (CID 123828286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).