3-[(3E,5E,8E)-9-carboxynona-3,5,8-trienoyl]oxy-4-(trimethylazaniumyl)butanoate

C17H25NO6 — CID 156961591

IUPAC3-[(3E,5E,8E)-9-carboxynona-3,5,8-trienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)C/C=C/C=C/C/C=C/C(=O)O
InChIInChI=1S/C17H25NO6/c1-18(2,3)13-14(12-16(21)22)24-17(23)11-9-7-5-4-6-8-10-15(19)20/h4-5,7-10,14H,6,11-13H2,1-3H3,(H-,19,20,21,22)/b5-4+,9-7+,10-8+
InChIKeyAHIUIYMBNXSIQH-OEXOILMYSA-N
MW339.39 g/mol
LogP0.28
Rot. Bonds11

About 3-[(3E,5E,8E)-9-carboxynona-3,5,8-trienoyl]oxy-4-(trimethylazaniumyl)butanoate

3-[(3E,5E,8E)-9-carboxynona-3,5,8-trienoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 156961591) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-[(3E,5E,8E)-9-carboxynona-3,5,8-trienoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(3E,5E,8E)-9-carboxynona-3,5,8-trienoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID156961591
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Name3-[(3E,5E,8E)-9-carboxynona-3,5,8-trienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)C/C=C/C=C/C/C=C/C(=O)O
InChIInChI=1S/C17H25NO6/c1-18(2,3)13-14(12-16(21)22)24-17(23)11-9-7-5-4-6-8-10-15(19)20/h4-5,7-10,14H,6,11-13H2,1-3H3,(H-,19,20,21,22)/b5-4+,9-7+,10-8+
InChIKeyAHIUIYMBNXSIQH-OEXOILMYSA-N
XLogP0.28
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-[(E)-pent-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962568
3-[(5E,10E)-11-carboxyundeca-5,10-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961844
3-[(3E,5E,7E)-14-carboxytetradeca-3,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962221
3-[(2E,5E,7E)-10-carboxydeca-2,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961733
(3R)-3-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 171117727
3-[(4E,6E)-9-carboxynona-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961577
3-[(5E,8E,10E,12E,14E)-icosa-5,8,10,12,14-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962474
3-[(E)-non-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962718
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225
3-[(5E,7E)-nona-5,7-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962746
3-[(4E,7E,10E,13E,16E,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962518
3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 122538658

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5E,8E)-9-carboxynona-3,5,8-trienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(3E,5E,8E)-9-carboxynona-3,5,8-trienoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 156961591) is 3-[(3E,5E,8E)-9-carboxynona-3,5,8-trienoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(3E,5E,8E)-9-carboxynona-3,5,8-trienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(3E,5E,8E)-9-carboxynona-3,5,8-trienoyl]oxy-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(CC(=O)[O-])OC(=O)C/C=C/C=C/C/C=C/C(=O)O.
What is the InChIKey of 3-[(3E,5E,8E)-9-carboxynona-3,5,8-trienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is AHIUIYMBNXSIQH-OEXOILMYSA-N. The full InChI is InChI=1S/C17H25NO6/c1-18(2,3)13-14(12-16(21)22)24-17(23)11-9-7-5-4-6-8-10-15(19)20/h4-5,7-10,14H,6,11-13H2,1-3H3,(H-,19,20,21,22)/b5-4+,9-7+,10-8+.
What are the key properties of 3-[(3E,5E,8E)-9-carboxynona-3,5,8-trienoyl]oxy-4-(trimethylazaniumyl)butanoate?
3-[(3E,5E,8E)-9-carboxynona-3,5,8-trienoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 339.39 g/mol, XLogP of 0.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5E,8E)-9-carboxynona-3,5,8-trienoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156961591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).