4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]docosa-13,16,19-trienoic acid

C27H47NO4 — CID 173420347

IUPAC4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]docosa-13,16,19-trienoic acid
SMILESCCC=CCC=CCC=CCCCCCCCCC(N)(CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C27H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(28,23-21-24(29)30)25(31)32-26(2,3)4/h6-7,9-10,12-13H,5,8,11,14-23,28H2,1-4H3,(H,29,30)
InChIKeyDUEWFMWTBGLYDK-UHFFFAOYSA-N
MW449.68 g/mol
LogP6.87
Rot. Bonds18

About 4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]docosa-13,16,19-trienoic acid

4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]docosa-13,16,19-trienoic acid (PubChem CID 173420347) has the molecular formula C27H47NO4 and a molecular weight of 449.68 g/mol. Its IUPAC name is 4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]docosa-13,16,19-trienoic acid.

Molecular Properties

Compound Name4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]docosa-13,16,19-trienoic acid
PubChem CID173420347
Molecular FormulaC27H47NO4
Molecular Weight449.68 g/mol
Exact Mass449.35
IUPAC Name4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]docosa-13,16,19-trienoic acid
SMILESCCC=CCC=CCC=CCCCCCCCCC(N)(CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C27H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(28,23-21-24(29)30)25(31)32-26(2,3)4/h6-7,9-10,12-13H,5,8,11,14-23,28H2,1-4H3,(H,29,30)
InChIKeyDUEWFMWTBGLYDK-UHFFFAOYSA-N
XLogP6.87
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160
henicosa-15,18-dienoic acid
CID 169277369
(12Z,15Z)-octadeca-12,15-dienoic acid
CID 5312453
(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoic acid
CID 52921814
(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoic acid
CID 14753668
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18,21-pentaenoic acid
CID 87220855
(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoic acid
CID 165203838
CID 87067082
CID 87067082
(4Z,7Z,10Z,16Z,19Z)-docosa-4,7,10,16,19-pentaenoic acid
CID 89050149
tert-butyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methylpropanoate
CID 91069053
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoic acid
CID 87670467

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]docosa-13,16,19-trienoic acid?
The IUPAC name of 4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]docosa-13,16,19-trienoic acid (CID 173420347) is 4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]docosa-13,16,19-trienoic acid.
What is the SMILES notation for 4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]docosa-13,16,19-trienoic acid?
The canonical SMILES for 4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]docosa-13,16,19-trienoic acid is CCC=CCC=CCC=CCCCCCCCCC(N)(CCC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]docosa-13,16,19-trienoic acid?
The InChIKey is DUEWFMWTBGLYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(28,23-21-24(29)30)25(31)32-26(2,3)4/h6-7,9-10,12-13H,5,8,11,14-23,28H2,1-4H3,(H,29,30).
What are the key properties of 4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]docosa-13,16,19-trienoic acid?
4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]docosa-13,16,19-trienoic acid has a molecular weight of 449.68 g/mol, XLogP of 6.87, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]docosa-13,16,19-trienoic acid is sourced from PubChem (CID 173420347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).