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

C16H25N3O2 — CID 70685952

IUPAC3-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]propanoic acid
SMILESCC(C)=CCC/C(C)=C/CCc1cn(CCC(=O)O)nn1
InChIInChI=1S/C16H25N3O2/c1-13(2)6-4-7-14(3)8-5-9-15-12-19(18-17-15)11-10-16(20)21/h6,8,12H,4-5,7,9-11H2,1-3H3,(H,20,21)/b14-8+
InChIKeyKCCKDIFCCGVKBC-RIYZIHGNSA-N
MW291.40 g/mol
LogP3.38
Rot. Bonds9

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

3-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]propanoic acid (PubChem CID 70685952) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 3-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]propanoic acid
PubChem CID70685952
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name3-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]propanoic acid
SMILESCC(C)=CCC/C(C)=C/CCc1cn(CCC(=O)O)nn1
InChIInChI=1S/C16H25N3O2/c1-13(2)6-4-7-14(3)8-5-9-15-12-19(18-17-15)11-10-16(20)21/h6,8,12H,4-5,7,9-11H2,1-3H3,(H,20,21)/b14-8+
InChIKeyKCCKDIFCCGVKBC-RIYZIHGNSA-N
XLogP3.38
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]propanoic acid (CID 70685952) is 3-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]propanoic acid is CC(C)=CCC/C(C)=C/CCc1cn(CCC(=O)O)nn1.
What is the InChIKey of 3-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]propanoic acid?
The InChIKey is KCCKDIFCCGVKBC-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13(2)6-4-7-14(3)8-5-9-15-12-19(18-17-15)11-10-16(20)21/h6,8,12H,4-5,7,9-11H2,1-3H3,(H,20,21)/b14-8+.
What are the key properties of 3-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]propanoic acid?
3-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]propanoic acid has a molecular weight of 291.40 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]triazol-1-yl]propanoic acid is sourced from PubChem (CID 70685952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).