4-[2-hydroxy-3-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C24H43NO6 — CID 134780847

IUPAC4-[2-hydroxy-3-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
SMILESCCCC/C=C/C=C/CCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C24H43NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-23(27)31-20-21(26)19-30-18-17-22(24(28)29)25(2,3)4/h8-11,21-22,26H,5-7,12-20H2,1-4H3/b9-8+,11-10+
InChIKeyYDLNHHNUNPVGIA-BNFZFUHLSA-N
MW441.61 g/mol
LogP2.38
Rot. Bonds19

About 4-[2-hydroxy-3-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[2-hydroxy-3-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134780847) has the molecular formula C24H43NO6 and a molecular weight of 441.61 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name4-[2-hydroxy-3-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
PubChem CID134780847
Molecular FormulaC24H43NO6
Molecular Weight441.61 g/mol
Exact Mass441.31
IUPAC Name4-[2-hydroxy-3-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
SMILESCCCC/C=C/C=C/CCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C24H43NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-23(27)31-20-21(26)19-30-18-17-22(24(28)29)25(2,3)4/h8-11,21-22,26H,5-7,12-20H2,1-4H3/b9-8+,11-10+
InChIKeyYDLNHHNUNPVGIA-BNFZFUHLSA-N
XLogP2.38
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[2-hydroxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 134762467
4-[2-[(7E,9E)-nonadeca-7,9-dienoyl]oxy-3-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 134727235
4-[2-[(7E,9E)-tetradeca-7,9-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 134755468
4-[2-[(7E,9E)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 134763733
4-[3-[(E)-henicos-9-enoyl]oxy-2-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 134721300
4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 134717703
4-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 134766052
4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-pentacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 134736974
4-[2-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-hexacosanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 134725808
4-[2-[(14E,16E)-tricosa-14,16-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 134728557
4-[3-icosanoyloxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 134723998
4-[2-[(9E,11E)-henicosa-9,11-dienoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 134778033

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?
The IUPAC name of 4-[2-hydroxy-3-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134780847) is 4-[2-hydroxy-3-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 4-[2-hydroxy-3-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?
The canonical SMILES for 4-[2-hydroxy-3-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCC/C=C/C=C/CCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C.
What is the InChIKey of 4-[2-hydroxy-3-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?
The InChIKey is YDLNHHNUNPVGIA-BNFZFUHLSA-N. The full InChI is InChI=1S/C24H43NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-23(27)31-20-21(26)19-30-18-17-22(24(28)29)25(2,3)4/h8-11,21-22,26H,5-7,12-20H2,1-4H3/b9-8+,11-10+.
What are the key properties of 4-[2-hydroxy-3-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?
4-[2-hydroxy-3-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 441.61 g/mol, XLogP of 2.38, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134780847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).