[(2R)-3-carboxy-2-[(E)-dodec-2-enoyl]oxypropyl]-trimethylazanium

C19H36NO4+ — CID 88861957

IUPAC[(2R)-3-carboxy-2-[(E)-dodec-2-enoyl]oxypropyl]-trimethylazanium
SMILESCCCCCCCCC/C=C/C(=O)O[C@H](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/h13-14,17H,5-12,15-16H2,1-4H3/p+1/b14-13+/t17-/m1/s1
InChIKeyOWRLUKFWNGLGIE-TUQDCPSNSA-O
MW342.50 g/mol
LogP3.78
Rot. Bonds14

About [(2R)-3-carboxy-2-[(E)-dodec-2-enoyl]oxypropyl]-trimethylazanium

[(2R)-3-carboxy-2-[(E)-dodec-2-enoyl]oxypropyl]-trimethylazanium (PubChem CID 88861957) has the molecular formula C19H36NO4+ and a molecular weight of 342.50 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[(E)-dodec-2-enoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[(E)-dodec-2-enoyl]oxypropyl]-trimethylazanium
PubChem CID88861957
Molecular FormulaC19H36NO4+
Molecular Weight342.50 g/mol
Exact Mass342.26
IUPAC Name[(2R)-3-carboxy-2-[(E)-dodec-2-enoyl]oxypropyl]-trimethylazanium
SMILESCCCCCCCCC/C=C/C(=O)O[C@H](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/h13-14,17H,5-12,15-16H2,1-4H3/p+1/b14-13+/t17-/m1/s1
InChIKeyOWRLUKFWNGLGIE-TUQDCPSNSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-carboxy-2-[(E)-non-2-enoyl]oxypropyl]-trimethylazanium
CID 156962714
[3-carboxy-2-[(2E,4E)-hexadeca-2,4-dienoyl]oxypropyl]-trimethylazanium
CID 156962270
3-[(E)-dec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 118855868
4-(trimethylazaniumyl)-3-[(E)-undec-2-enoyl]oxybutanoate
CID 156961646
3-[(E)-octadec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 131800913
3-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 86290032
[3-carboxy-2-[14-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-14-oxotetradec-2-enoyl]oxypropyl]-trimethylazanium
CID 121454205
[3-carboxy-2-[(2E,6E)-11-carboxyundeca-2,6-dienoyl]oxypropyl]-trimethylazanium
CID 156961849
[(2R)-3-carboxy-2-[(Z)-(113C)octadec-9-enoyl]oxypropyl]-trimethylazanium
CID 117064252
(3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium
CID 139920210
(3-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium
CID 123828286
[(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium
CID 175600253

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[(E)-dodec-2-enoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-[(E)-dodec-2-enoyl]oxypropyl]-trimethylazanium (CID 88861957) is [(2R)-3-carboxy-2-[(E)-dodec-2-enoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-[(E)-dodec-2-enoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-[(E)-dodec-2-enoyl]oxypropyl]-trimethylazanium is CCCCCCCCC/C=C/C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2R)-3-carboxy-2-[(E)-dodec-2-enoyl]oxypropyl]-trimethylazanium?
The InChIKey is OWRLUKFWNGLGIE-TUQDCPSNSA-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/h13-14,17H,5-12,15-16H2,1-4H3/p+1/b14-13+/t17-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-[(E)-dodec-2-enoyl]oxypropyl]-trimethylazanium?
[(2R)-3-carboxy-2-[(E)-dodec-2-enoyl]oxypropyl]-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 [(2R)-3-carboxy-2-[(E)-dodec-2-enoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 88861957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).