3-tetradeca-2,4-dienoyloxy-4-(trimethylazaniumyl)butanoate

C21H37NO4 — CID 87087939

IUPAC3-tetradeca-2,4-dienoyloxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCC=CC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C21H37NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h13-16,19H,5-12,17-18H2,1-4H3
InChIKeyDBJDCEJXEMUHGM-UHFFFAOYSA-N
MW367.53 g/mol
LogP3.00
Rot. Bonds15

About 3-tetradeca-2,4-dienoyloxy-4-(trimethylazaniumyl)butanoate

3-tetradeca-2,4-dienoyloxy-4-(trimethylazaniumyl)butanoate (PubChem CID 87087939) has the molecular formula C21H37NO4 and a molecular weight of 367.53 g/mol. Its IUPAC name is 3-tetradeca-2,4-dienoyloxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-tetradeca-2,4-dienoyloxy-4-(trimethylazaniumyl)butanoate
PubChem CID87087939
Molecular FormulaC21H37NO4
Molecular Weight367.53 g/mol
Exact Mass367.27
IUPAC Name3-tetradeca-2,4-dienoyloxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCC=CC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C21H37NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h13-16,19H,5-12,17-18H2,1-4H3
InChIKeyDBJDCEJXEMUHGM-UHFFFAOYSA-N
XLogP3.00
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 3-tetradeca-2,4-dienoyloxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-tetradeca-2,4-dienoyloxy-4-(trimethylazaniumyl)butanoate (CID 87087939) is 3-tetradeca-2,4-dienoyloxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-tetradeca-2,4-dienoyloxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-tetradeca-2,4-dienoyloxy-4-(trimethylazaniumyl)butanoate is CCCCCCCCCC=CC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-tetradeca-2,4-dienoyloxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is DBJDCEJXEMUHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h13-16,19H,5-12,17-18H2,1-4H3.
What are the key properties of 3-tetradeca-2,4-dienoyloxy-4-(trimethylazaniumyl)butanoate?
3-tetradeca-2,4-dienoyloxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 367.53 g/mol, XLogP of 3.00, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tetradeca-2,4-dienoyloxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 87087939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).