3-[(5E,10E)-11-carboxyundeca-5,10-dienoyl]oxy-4-(trimethylazaniumyl)butanoate

C19H31NO6 — CID 156961844

IUPAC3-[(5E,10E)-11-carboxyundeca-5,10-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCC/C=C/CCC/C=C/C(=O)O
InChIInChI=1S/C19H31NO6/c1-20(2,3)15-16(14-18(23)24)26-19(25)13-11-9-7-5-4-6-8-10-12-17(21)22/h5,7,10,12,16H,4,6,8-9,11,13-15H2,1-3H3,(H-,21,22,23,24)/b7-5+,12-10+
InChIKeyDLHAIIHAOJZDKU-WRRYRWARSA-N
MW369.46 g/mol
LogP1.28
Rot. Bonds14

About 3-[(5E,10E)-11-carboxyundeca-5,10-dienoyl]oxy-4-(trimethylazaniumyl)butanoate

3-[(5E,10E)-11-carboxyundeca-5,10-dienoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 156961844) has the molecular formula C19H31NO6 and a molecular weight of 369.46 g/mol. Its IUPAC name is 3-[(5E,10E)-11-carboxyundeca-5,10-dienoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(5E,10E)-11-carboxyundeca-5,10-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID156961844
Molecular FormulaC19H31NO6
Molecular Weight369.46 g/mol
Exact Mass369.22
IUPAC Name3-[(5E,10E)-11-carboxyundeca-5,10-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCC/C=C/CCC/C=C/C(=O)O
InChIInChI=1S/C19H31NO6/c1-20(2,3)15-16(14-18(23)24)26-19(25)13-11-9-7-5-4-6-8-10-12-17(21)22/h5,7,10,12,16H,4,6,8-9,11,13-15H2,1-3H3,(H-,21,22,23,24)/b7-5+,12-10+
InChIKeyDLHAIIHAOJZDKU-WRRYRWARSA-N
XLogP1.28
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[(5E,10E)-11-carboxyundeca-5,10-dienoyl]oxy-4-(trimethylazaniumyl)butanoate with MolForge

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Related Compounds

[3-carboxy-2-[(5E,10E)-11-carboxyundeca-5,10-dienoyl]oxypropyl]-trimethylazanium
CID 156961845
3-[(E)-10-carboxydec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961675
3-[(5E,9E)-11-carboxyundeca-5,9-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961834
3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 57353952
3-dodec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 139947491
3-[(E)-dodec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961751
3-[(5E,7E)-nona-5,7-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962746
3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962552
3-[(E)-octadec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962356
3-[(Z)-16-hydroxyhexadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 130276205
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225
(3R)-3-[(Z)-dec-4-enoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate
CID 169437189

Frequently Asked Questions

What is the IUPAC name of 3-[(5E,10E)-11-carboxyundeca-5,10-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(5E,10E)-11-carboxyundeca-5,10-dienoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 156961844) is 3-[(5E,10E)-11-carboxyundeca-5,10-dienoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(5E,10E)-11-carboxyundeca-5,10-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(5E,10E)-11-carboxyundeca-5,10-dienoyl]oxy-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCC/C=C/CCC/C=C/C(=O)O.
What is the InChIKey of 3-[(5E,10E)-11-carboxyundeca-5,10-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is DLHAIIHAOJZDKU-WRRYRWARSA-N. The full InChI is InChI=1S/C19H31NO6/c1-20(2,3)15-16(14-18(23)24)26-19(25)13-11-9-7-5-4-6-8-10-12-17(21)22/h5,7,10,12,16H,4,6,8-9,11,13-15H2,1-3H3,(H-,21,22,23,24)/b7-5+,12-10+.
What are the key properties of 3-[(5E,10E)-11-carboxyundeca-5,10-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
3-[(5E,10E)-11-carboxyundeca-5,10-dienoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 369.46 g/mol, XLogP of 1.28, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E,10E)-11-carboxyundeca-5,10-dienoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156961844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).