(3R)-3-[(2E,4E)-tetradeca-2,4-dienoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate

C21H37NO4 — CID 169446041

IUPAC(3R)-3-[(2E,4E)-tetradeca-2,4-dienoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate
SMILESCCCCCCCCC/C=C/C=C/C(=O)O[C@H](CC(=O)[O-])C[N+]([13CH3])([13CH3])[13CH3]
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/b14-13+,16-15+/t19-/m1/s1/i2+1,3+1,4+1
InChIKeyDBJDCEJXEMUHGM-AULQIODZSA-N
MW370.51 g/mol
LogP3.00
Rot. Bonds15

About (3R)-3-[(2E,4E)-tetradeca-2,4-dienoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate

(3R)-3-[(2E,4E)-tetradeca-2,4-dienoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate (PubChem CID 169446041) has the molecular formula C21H37NO4 and a molecular weight of 370.51 g/mol. Its IUPAC name is (3R)-3-[(2E,4E)-tetradeca-2,4-dienoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate.

Molecular Properties

Compound Name(3R)-3-[(2E,4E)-tetradeca-2,4-dienoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate
PubChem CID169446041
Molecular FormulaC21H37NO4
Molecular Weight370.51 g/mol
Exact Mass370.28
IUPAC Name(3R)-3-[(2E,4E)-tetradeca-2,4-dienoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate
SMILESCCCCCCCCC/C=C/C=C/C(=O)O[C@H](CC(=O)[O-])C[N+]([13CH3])([13CH3])[13CH3]
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/b14-13+,16-15+/t19-/m1/s1/i2+1,3+1,4+1
InChIKeyDBJDCEJXEMUHGM-AULQIODZSA-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 ≤ 500370.51
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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Related Compounds

3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962380
3-docosa-2,4,6,8,10,12-hexaenoyloxy-4-(trimethylazaniumyl)butanoate
CID 57357158
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-carboxy-2-[(2E,4E)-hexadeca-2,4-dienoyl]oxypropyl]-trimethylazanium
CID 156962270
3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962376
3-tetradeca-3,5-dienoxy-4-(trimethylazaniumyl)butanoate
CID 174998020
3-[(4E,6E)-2-hydroxytetradeca-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962094
3-dodec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 139947491
3-[(E)-dodec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961751

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2E,4E)-tetradeca-2,4-dienoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate?
The IUPAC name of (3R)-3-[(2E,4E)-tetradeca-2,4-dienoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate (CID 169446041) is (3R)-3-[(2E,4E)-tetradeca-2,4-dienoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate.
What is the SMILES notation for (3R)-3-[(2E,4E)-tetradeca-2,4-dienoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate?
The canonical SMILES for (3R)-3-[(2E,4E)-tetradeca-2,4-dienoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate is CCCCCCCCC/C=C/C=C/C(=O)O[C@H](CC(=O)[O-])C[N+]([13CH3])([13CH3])[13CH3].
What is the InChIKey of (3R)-3-[(2E,4E)-tetradeca-2,4-dienoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate?
The InChIKey is DBJDCEJXEMUHGM-AULQIODZSA-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/b14-13+,16-15+/t19-/m1/s1/i2+1,3+1,4+1.
What are the key properties of (3R)-3-[(2E,4E)-tetradeca-2,4-dienoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate?
(3R)-3-[(2E,4E)-tetradeca-2,4-dienoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate has a molecular weight of 370.51 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 (3R)-3-[(2E,4E)-tetradeca-2,4-dienoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate is sourced from PubChem (CID 169446041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).