[3-carboxy-2-[(E)-3-hydroxydodec-8-enoyl]oxypropyl]-trimethylazanium

C19H36NO5+ — CID 156961765

IUPAC[3-carboxy-2-[(E)-3-hydroxydodec-8-enoyl]oxypropyl]-trimethylazanium
SMILESCCC/C=C/CCCCC(O)CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C19H35NO5/c1-5-6-7-8-9-10-11-12-16(21)13-19(24)25-17(14-18(22)23)15-20(2,3)4/h7-8,16-17,21H,5-6,9-15H2,1-4H3/p+1/b8-7+
InChIKeyJZBXJZFITRBBLL-BQYQJAHWSA-O
MW358.50 g/mol
LogP2.75
Rot. Bonds14

About [3-carboxy-2-[(E)-3-hydroxydodec-8-enoyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[(E)-3-hydroxydodec-8-enoyl]oxypropyl]-trimethylazanium (PubChem CID 156961765) has the molecular formula C19H36NO5+ and a molecular weight of 358.50 g/mol. Its IUPAC name is [3-carboxy-2-[(E)-3-hydroxydodec-8-enoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[(E)-3-hydroxydodec-8-enoyl]oxypropyl]-trimethylazanium
PubChem CID156961765
Molecular FormulaC19H36NO5+
Molecular Weight358.50 g/mol
Exact Mass358.26
IUPAC Name[3-carboxy-2-[(E)-3-hydroxydodec-8-enoyl]oxypropyl]-trimethylazanium
SMILESCCC/C=C/CCCCC(O)CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C19H35NO5/c1-5-6-7-8-9-10-11-12-16(21)13-19(24)25-17(14-18(22)23)15-20(2,3)4/h7-8,16-17,21H,5-6,9-15H2,1-4H3/p+1/b8-7+
InChIKeyJZBXJZFITRBBLL-BQYQJAHWSA-O
XLogP2.75
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-carboxy-2-[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxypropyl]-trimethylazanium
CID 71464557
[3-carboxy-2-[(7E,10E,13E,16E)-3-hydroxydocosa-7,10,13,16-tetraenoyl]oxypropyl]-trimethylazanium
CID 156962496
[(2R)-3-carboxy-2-[(Z)-18,18,18-trideuterio-3-hydroxyoctadec-9-enoyl]oxypropyl]-trimethylazanium chloride
CID 169441862
[(2R)-3-carboxy-2-[(3R)-3-hydroxytetradecanoyl]oxypropyl]-trimethylazanium
CID 170897818
[3-carboxy-2-[(5E,9E)-3-hydroxytrideca-5,9-dienoyl]oxypropyl]-trimethylazanium
CID 156961969
[3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium
CID 156961947
3-(3-hydroxyoctadec-9-enoyloxy)-4-(trimethylazaniumyl)butanoate
CID 78076337
[3-carboxy-2-[(5E,7E)-3-hydroxytrideca-5,7-dienoyl]oxypropyl]-trimethylazanium
CID 156961979
[(2S)-3-carboxy-2-(3-hydroxytetradecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium
CID 169441627
[3-carboxy-2-[(E)-dec-4-enoyl]oxypropyl]-trimethylazanium
CID 89350727
3-[(E)-3-hydroxydodec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961762
(3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium
CID 139920210

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[(E)-3-hydroxydodec-8-enoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[(E)-3-hydroxydodec-8-enoyl]oxypropyl]-trimethylazanium (CID 156961765) is [3-carboxy-2-[(E)-3-hydroxydodec-8-enoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[(E)-3-hydroxydodec-8-enoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[(E)-3-hydroxydodec-8-enoyl]oxypropyl]-trimethylazanium is CCC/C=C/CCCCC(O)CC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-[(E)-3-hydroxydodec-8-enoyl]oxypropyl]-trimethylazanium?
The InChIKey is JZBXJZFITRBBLL-BQYQJAHWSA-O. The full InChI is InChI=1S/C19H35NO5/c1-5-6-7-8-9-10-11-12-16(21)13-19(24)25-17(14-18(22)23)15-20(2,3)4/h7-8,16-17,21H,5-6,9-15H2,1-4H3/p+1/b8-7+.
What are the key properties of [3-carboxy-2-[(E)-3-hydroxydodec-8-enoyl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[(E)-3-hydroxydodec-8-enoyl]oxypropyl]-trimethylazanium has a molecular weight of 358.50 g/mol, XLogP of 2.75, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[(E)-3-hydroxydodec-8-enoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 156961765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).