4-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]butanoic acid

C17H27N3O2 — CID 70692277

IUPAC4-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]butanoic acid
SMILESCC(C)=CCC/C(C)=C/CCc1cn(CCCC(=O)O)nn1
InChIInChI=1S/C17H27N3O2/c1-14(2)7-4-8-15(3)9-5-10-16-13-20(19-18-16)12-6-11-17(21)22/h7,9,13H,4-6,8,10-12H2,1-3H3,(H,21,22)/b15-9+
InChIKeyLQKSUVIIHSDOQX-OQLLNIDSSA-N
MW305.42 g/mol
LogP3.77
Rot. Bonds10

About 4-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]butanoic acid

4-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]butanoic acid (PubChem CID 70692277) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]butanoic acid
PubChem CID70692277
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name4-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]butanoic acid
SMILESCC(C)=CCC/C(C)=C/CCc1cn(CCCC(=O)O)nn1
InChIInChI=1S/C17H27N3O2/c1-14(2)7-4-8-15(3)9-5-10-16-13-20(19-18-16)12-6-11-17(21)22/h7,9,13H,4-6,8,10-12H2,1-3H3,(H,21,22)/b15-9+
InChIKeyLQKSUVIIHSDOQX-OQLLNIDSSA-N
XLogP3.77
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]butanoic 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-[(E)-3-methyl-5-[4-(3-methylbutyl)triazol-1-yl]pent-2-enyl]sulfanylpropanoic acid
CID 70685953
3-[(E)-3-methyl-5-(4-pentyltriazol-1-yl)pent-2-enyl]sulfanylpropanoic acid
CID 70688090
2-(1-Pentyltriazol-4-yl)acetic acid
CID 70690726
3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid
CID 70692275
5-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]pentanoic acid
CID 70692276
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
Ethyl 4-(4-pentyltriazol-1-yl)butanoate
CID 129909229

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]butanoic acid?
The IUPAC name of 4-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]butanoic acid (CID 70692277) is 4-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]butanoic acid is CC(C)=CCC/C(C)=C/CCc1cn(CCCC(=O)O)nn1.
What is the InChIKey of 4-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]butanoic acid?
The InChIKey is LQKSUVIIHSDOQX-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-14(2)7-4-8-15(3)9-5-10-16-13-20(19-18-16)12-6-11-17(21)22/h7,9,13H,4-6,8,10-12H2,1-3H3,(H,21,22)/b15-9+.
What are the key properties of 4-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]butanoic acid?
4-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]butanoic acid has a molecular weight of 305.42 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]butanoic acid is sourced from PubChem (CID 70692277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).