3-[(4E,6E)-2-hydroxytetradeca-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate

C21H37NO5 — CID 156962094

IUPAC3-[(4E,6E)-2-hydroxytetradeca-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCC/C=C/C=C/CC(O)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C21H37NO5/c1-5-6-7-8-9-10-11-12-13-14-15-19(23)21(26)27-18(16-20(24)25)17-22(2,3)4/h11-14,18-19,23H,5-10,15-17H2,1-4H3/b12-11+,14-13+
InChIKeyWIBWLOJWVYHSSD-LDHFCIDVSA-N
MW383.53 g/mol
LogP1.97
Rot. Bonds15

About 3-[(4E,6E)-2-hydroxytetradeca-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate

3-[(4E,6E)-2-hydroxytetradeca-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 156962094) has the molecular formula C21H37NO5 and a molecular weight of 383.53 g/mol. Its IUPAC name is 3-[(4E,6E)-2-hydroxytetradeca-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(4E,6E)-2-hydroxytetradeca-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID156962094
Molecular FormulaC21H37NO5
Molecular Weight383.53 g/mol
Exact Mass383.27
IUPAC Name3-[(4E,6E)-2-hydroxytetradeca-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCC/C=C/C=C/CC(O)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C21H37NO5/c1-5-6-7-8-9-10-11-12-13-14-15-19(23)21(26)27-18(16-20(24)25)17-22(2,3)4/h11-14,18-19,23H,5-10,15-17H2,1-4H3/b12-11+,14-13+
InChIKeyWIBWLOJWVYHSSD-LDHFCIDVSA-N
XLogP1.97
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2E,4E)-octadeca-2,4-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962380
(3R)-3-[(2E,4E)-tetradeca-2,4-dienoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate
CID 169446041
3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962376
3-docosa-2,4,6,8,10,12-hexaenoyloxy-4-(trimethylazaniumyl)butanoate
CID 57357158
3-tetradeca-3,5-dienoxy-4-(trimethylazaniumyl)butanoate
CID 174998020
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-dodec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 139947491
3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962552
3-[(E)-octadec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962356

Frequently Asked Questions

What is the IUPAC name of 3-[(4E,6E)-2-hydroxytetradeca-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(4E,6E)-2-hydroxytetradeca-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 156962094) is 3-[(4E,6E)-2-hydroxytetradeca-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(4E,6E)-2-hydroxytetradeca-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(4E,6E)-2-hydroxytetradeca-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate is CCCCCCC/C=C/C=C/CC(O)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-[(4E,6E)-2-hydroxytetradeca-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is WIBWLOJWVYHSSD-LDHFCIDVSA-N. The full InChI is InChI=1S/C21H37NO5/c1-5-6-7-8-9-10-11-12-13-14-15-19(23)21(26)27-18(16-20(24)25)17-22(2,3)4/h11-14,18-19,23H,5-10,15-17H2,1-4H3/b12-11+,14-13+.
What are the key properties of 3-[(4E,6E)-2-hydroxytetradeca-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
3-[(4E,6E)-2-hydroxytetradeca-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 383.53 g/mol, XLogP of 1.97, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E,6E)-2-hydroxytetradeca-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156962094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).