5-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]pentanoic acid

C22H35N3O2 — CID 70692276

IUPAC5-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]pentanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cn(CCCCC(=O)O)nn1
InChIInChI=1S/C22H35N3O2/c1-18(2)9-7-10-19(3)11-8-12-20(4)14-15-21-17-25(24-23-21)16-6-5-13-22(26)27/h9,11,14,17H,5-8,10,12-13,15-16H2,1-4H3,(H,26,27)/b19-11+,20-14+
InChIKeyYMZDQMAYIITZMO-CXBQNDLOSA-N
MW373.54 g/mol
LogP5.49
Rot. Bonds13

About 5-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]pentanoic acid

5-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]pentanoic acid (PubChem CID 70692276) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 5-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]pentanoic acid
PubChem CID70692276
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name5-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]pentanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cn(CCCCC(=O)O)nn1
InChIInChI=1S/C22H35N3O2/c1-18(2)9-7-10-19(3)11-8-12-20(4)14-15-21-17-25(24-23-21)16-6-5-13-22(26)27/h9,11,14,17H,5-8,10,12-13,15-16H2,1-4H3,(H,26,27)/b19-11+,20-14+
InChIKeyYMZDQMAYIITZMO-CXBQNDLOSA-N
XLogP5.49
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]pentanoic acid with MolForge

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Related Compounds

3-(1-Decyltriazol-4-yl)propanoic acid
CID 71723588
3-(1-methyl-1H-1,2,3-triazol-4-yl)propanoic acid
CID 21284782
2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]acetic acid
CID 70681703
3-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]propanoic acid
CID 70685952
3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid
CID 70692275
4-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]butanoic acid
CID 70692277
3-[4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]triazol-1-yl]propanoic acid
CID 70694349
4-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]butanoic acid
CID 70696428
(2~{S})-2-azanyl-5-(4-ethyl-1,2,3-triazol-1-yl)pentanoic acid
CID 137348820
(Z)-13-(4-pentyltriazol-1-yl)tridec-8-enoic acid
CID 44235411
3-[1-(3-Fluoropropyl)triazol-4-yl]propanoic acid
CID 107461020
3-(1-Ethyltriazol-4-yl)propanoic acid
CID 21284797

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]pentanoic acid?
The IUPAC name of 5-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]pentanoic acid (CID 70692276) is 5-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]pentanoic acid.
What is the SMILES notation for 5-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]pentanoic acid?
The canonical SMILES for 5-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]pentanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cn(CCCCC(=O)O)nn1.
What is the InChIKey of 5-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]pentanoic acid?
The InChIKey is YMZDQMAYIITZMO-CXBQNDLOSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-18(2)9-7-10-19(3)11-8-12-20(4)14-15-21-17-25(24-23-21)16-6-5-13-22(26)27/h9,11,14,17H,5-8,10,12-13,15-16H2,1-4H3,(H,26,27)/b19-11+,20-14+.
What are the key properties of 5-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]pentanoic acid?
5-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]pentanoic acid has a molecular weight of 373.54 g/mol, XLogP of 5.49, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]pentanoic acid is sourced from PubChem (CID 70692276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).