3-[(4E,6E)-9-carboxynona-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate

C17H27NO6 — CID 156961577

IUPAC3-[(4E,6E)-9-carboxynona-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)CC/C=C/C=C/CCC(=O)O
InChIInChI=1S/C17H27NO6/c1-18(2,3)13-14(12-16(21)22)24-17(23)11-9-7-5-4-6-8-10-15(19)20/h4-7,14H,8-13H2,1-3H3,(H-,19,20,21,22)/b6-4+,7-5+
InChIKeyQUZNEFGGIFFKLE-YDFGWWAZSA-N
MW341.40 g/mol
LogP0.50
Rot. Bonds12

About 3-[(4E,6E)-9-carboxynona-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate

3-[(4E,6E)-9-carboxynona-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 156961577) has the molecular formula C17H27NO6 and a molecular weight of 341.40 g/mol. Its IUPAC name is 3-[(4E,6E)-9-carboxynona-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(4E,6E)-9-carboxynona-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID156961577
Molecular FormulaC17H27NO6
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Name3-[(4E,6E)-9-carboxynona-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)CC/C=C/C=C/CCC(=O)O
InChIInChI=1S/C17H27NO6/c1-18(2,3)13-14(12-16(21)22)24-17(23)11-9-7-5-4-6-8-10-15(19)20/h4-7,14H,8-13H2,1-3H3,(H-,19,20,21,22)/b6-4+,7-5+
InChIKeyQUZNEFGGIFFKLE-YDFGWWAZSA-N
XLogP0.50
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[(4E,6E)-15-carboxypentadeca-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962279
3-[(2E,5E,7E)-10-carboxydeca-2,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961733
3-[(3E,5E,7E)-14-carboxytetradeca-3,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962221
3-[(E)-10-carboxydec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961675
3-[(5E,7E)-nona-5,7-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962746
[3-carboxy-2-[(6E,8E,10E)-13-carboxytrideca-6,8,10-trienoyl]oxypropyl]-trimethylazanium
CID 156962156
(3R)-3-[(Z)-dec-4-enoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate
CID 169437189
3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962376
3-[(4E,7E,10E,13E,16E,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962518
3-[(4E,6E,10E,13E,16E,19E)-8-hydroxydocosa-4,6,10,13,16,19-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962524
3-[(5E,9E)-11-carboxyundeca-5,9-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961834
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225

Frequently Asked Questions

What is the IUPAC name of 3-[(4E,6E)-9-carboxynona-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(4E,6E)-9-carboxynona-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 156961577) is 3-[(4E,6E)-9-carboxynona-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(4E,6E)-9-carboxynona-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(4E,6E)-9-carboxynona-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CC/C=C/C=C/CCC(=O)O.
What is the InChIKey of 3-[(4E,6E)-9-carboxynona-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is QUZNEFGGIFFKLE-YDFGWWAZSA-N. The full InChI is InChI=1S/C17H27NO6/c1-18(2,3)13-14(12-16(21)22)24-17(23)11-9-7-5-4-6-8-10-15(19)20/h4-7,14H,8-13H2,1-3H3,(H-,19,20,21,22)/b6-4+,7-5+.
What are the key properties of 3-[(4E,6E)-9-carboxynona-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
3-[(4E,6E)-9-carboxynona-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 341.40 g/mol, XLogP of 0.50, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E,6E)-9-carboxynona-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156961577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).