3-tetradeca-3,5-dienoxy-4-(trimethylazaniumyl)butanoate

C21H39NO3 — CID 174998020

IUPAC3-tetradeca-3,5-dienoxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCC=CC=CCCOC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C21H39NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-25-20(18-21(23)24)19-22(2,3)4/h12-15,20H,5-11,16-19H2,1-4H3
InChIKeyXRHIPLTUFDYPMN-UHFFFAOYSA-N
MW353.55 g/mol
LogP3.47
Rot. Bonds16

About 3-tetradeca-3,5-dienoxy-4-(trimethylazaniumyl)butanoate

3-tetradeca-3,5-dienoxy-4-(trimethylazaniumyl)butanoate (PubChem CID 174998020) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is 3-tetradeca-3,5-dienoxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-tetradeca-3,5-dienoxy-4-(trimethylazaniumyl)butanoate
PubChem CID174998020
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Name3-tetradeca-3,5-dienoxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCC=CC=CCCOC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C21H39NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-25-20(18-21(23)24)19-22(2,3)4/h12-15,20H,5-11,16-19H2,1-4H3
InChIKeyXRHIPLTUFDYPMN-UHFFFAOYSA-N
XLogP3.47
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.55
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

3-[(Z)-octadec-9-enoxy]-4-(trimethylazaniumyl)butanoate
CID 51001818
(3R)-3-[(2E,4E)-tetradeca-2,4-dienoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate
CID 169446041
3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962380
3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962376
3-hydroxy-4-(trimethylazaniumyl)butanoate;3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-(trimethylazaniumyl)butanoate
CID 174833737
3-docosa-2,4,6,8,10,12-hexaenoyloxy-4-(trimethylazaniumyl)butanoate
CID 57357158
3-[(4E,6E)-2-hydroxytetradeca-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962094
3-[(E)-dec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 118855868
4-(trimethylazaniumyl)-3-[(E)-undec-2-enoyl]oxybutanoate
CID 156961646
3-[(E)-octadec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 131800913
3-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 86290032
3-[(E)-octadec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962356

Frequently Asked Questions

What is the IUPAC name of 3-tetradeca-3,5-dienoxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-tetradeca-3,5-dienoxy-4-(trimethylazaniumyl)butanoate (CID 174998020) is 3-tetradeca-3,5-dienoxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-tetradeca-3,5-dienoxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-tetradeca-3,5-dienoxy-4-(trimethylazaniumyl)butanoate is CCCCCCCCC=CC=CCCOC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-tetradeca-3,5-dienoxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is XRHIPLTUFDYPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-25-20(18-21(23)24)19-22(2,3)4/h12-15,20H,5-11,16-19H2,1-4H3.
What are the key properties of 3-tetradeca-3,5-dienoxy-4-(trimethylazaniumyl)butanoate?
3-tetradeca-3,5-dienoxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 353.55 g/mol, XLogP of 3.47, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tetradeca-3,5-dienoxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 174998020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).