[3-carboxy-2-[(5E,7E,9E)-11-carboxyundeca-5,7,9-trienoyl]oxypropyl]-trimethylazanium

C19H30NO6+ — CID 156961886

IUPAC[3-carboxy-2-[(5E,7E,9E)-11-carboxyundeca-5,7,9-trienoyl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OC(=O)CCC/C=C/C=C/C=C/CC(=O)O
InChIInChI=1S/C19H29NO6/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/h4-8,10,16H,9,11-15H2,1-3H3,(H-,21,22,23,24)/p+1/b6-4+,7-5+,10-8+
InChIKeyPUUWKTHOLDMISP-KJVLDDSZSA-O
MW368.45 g/mol
LogP2.39
Rot. Bonds13

About [3-carboxy-2-[(5E,7E,9E)-11-carboxyundeca-5,7,9-trienoyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[(5E,7E,9E)-11-carboxyundeca-5,7,9-trienoyl]oxypropyl]-trimethylazanium (PubChem CID 156961886) has the molecular formula C19H30NO6+ and a molecular weight of 368.45 g/mol. Its IUPAC name is [3-carboxy-2-[(5E,7E,9E)-11-carboxyundeca-5,7,9-trienoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[(5E,7E,9E)-11-carboxyundeca-5,7,9-trienoyl]oxypropyl]-trimethylazanium
PubChem CID156961886
Molecular FormulaC19H30NO6+
Molecular Weight368.45 g/mol
Exact Mass368.21
IUPAC Name[3-carboxy-2-[(5E,7E,9E)-11-carboxyundeca-5,7,9-trienoyl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OC(=O)CCC/C=C/C=C/C=C/CC(=O)O
InChIInChI=1S/C19H29NO6/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/h4-8,10,16H,9,11-15H2,1-3H3,(H-,21,22,23,24)/p+1/b6-4+,7-5+,10-8+
InChIKeyPUUWKTHOLDMISP-KJVLDDSZSA-O
XLogP2.39
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-carboxy-2-[(9E,11E)-13-carboxytrideca-9,11-dienoyl]oxypropyl]-trimethylazanium
CID 156962097
[3-carboxy-2-[(5E,7E)-nona-5,7-dienoyl]oxypropyl]-trimethylazanium
CID 156962747
[3-carboxy-2-[(6E,8E,10E)-13-carboxytrideca-6,8,10-trienoyl]oxypropyl]-trimethylazanium
CID 156962156
[3-carboxy-2-[(E)-hept-5-enoyl]oxypropyl]-trimethylazanium
CID 156962606
[3-carboxy-2-[(7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl]-trimethylazanium
CID 138153222
[3-carboxy-2-[(Z)-13-carboxytridec-5-enoyl]oxypropyl]-trimethylazanium
CID 71464552
3-[(5E,9E)-11-carboxyundeca-5,9-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961834
[3-carboxy-2-[(5E,10E)-11-carboxyundeca-5,10-dienoyl]oxypropyl]-trimethylazanium
CID 156961845
3-[(3E,5E,7E)-14-carboxytetradeca-3,5,7-trienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962221
[3-carboxy-2-[(5E,8E,11Z,14Z,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropyl]-trimethylazanium
CID 138284223
[3-carboxy-2-[(6E,10E,14E)-hexadeca-6,10,14-trienoyl]oxypropyl]-trimethylazanium
CID 156962302
[3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium
CID 156961947

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[(5E,7E,9E)-11-carboxyundeca-5,7,9-trienoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[(5E,7E,9E)-11-carboxyundeca-5,7,9-trienoyl]oxypropyl]-trimethylazanium (CID 156961886) is [3-carboxy-2-[(5E,7E,9E)-11-carboxyundeca-5,7,9-trienoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[(5E,7E,9E)-11-carboxyundeca-5,7,9-trienoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[(5E,7E,9E)-11-carboxyundeca-5,7,9-trienoyl]oxypropyl]-trimethylazanium is C[N+](C)(C)CC(CC(=O)O)OC(=O)CCC/C=C/C=C/C=C/CC(=O)O.
What is the InChIKey of [3-carboxy-2-[(5E,7E,9E)-11-carboxyundeca-5,7,9-trienoyl]oxypropyl]-trimethylazanium?
The InChIKey is PUUWKTHOLDMISP-KJVLDDSZSA-O. The full InChI is InChI=1S/C19H29NO6/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/h4-8,10,16H,9,11-15H2,1-3H3,(H-,21,22,23,24)/p+1/b6-4+,7-5+,10-8+.
What are the key properties of [3-carboxy-2-[(5E,7E,9E)-11-carboxyundeca-5,7,9-trienoyl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[(5E,7E,9E)-11-carboxyundeca-5,7,9-trienoyl]oxypropyl]-trimethylazanium has a molecular weight of 368.45 g/mol, XLogP of 2.39, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[(5E,7E,9E)-11-carboxyundeca-5,7,9-trienoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 156961886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).