3-[4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]triazol-1-yl]propanoic acid

C21H33N3O2 — CID 70694349

IUPAC3-[4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]triazol-1-yl]propanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCc1cn(CCC(=O)O)nn1
InChIInChI=1S/C21H33N3O2/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-7-13-20-16-24(23-22-20)15-14-21(25)26/h8,10,12,16H,5-7,9,11,13-15H2,1-4H3,(H,25,26)/b18-10+,19-12+
InChIKeyRUHGYCRMIPFBID-UBIAKTOFSA-N
MW359.51 g/mol
LogP5.10
Rot. Bonds12

About 3-[4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]triazol-1-yl]propanoic acid

3-[4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]triazol-1-yl]propanoic acid (PubChem CID 70694349) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 3-[4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]triazol-1-yl]propanoic acid
PubChem CID70694349
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name3-[4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]triazol-1-yl]propanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCc1cn(CCC(=O)O)nn1
InChIInChI=1S/C21H33N3O2/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-7-13-20-16-24(23-22-20)15-14-21(25)26/h8,10,12,16H,5-7,9,11,13-15H2,1-4H3,(H,25,26)/b18-10+,19-12+
InChIKeyRUHGYCRMIPFBID-UBIAKTOFSA-N
XLogP5.10
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 55.10
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,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]triazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]triazol-1-yl]propanoic acid (CID 70694349) is 3-[4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]triazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]triazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]triazol-1-yl]propanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCc1cn(CCC(=O)O)nn1.
What is the InChIKey of 3-[4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]triazol-1-yl]propanoic acid?
The InChIKey is RUHGYCRMIPFBID-UBIAKTOFSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-7-13-20-16-24(23-22-20)15-14-21(25)26/h8,10,12,16H,5-7,9,11,13-15H2,1-4H3,(H,25,26)/b18-10+,19-12+.
What are the key properties of 3-[4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]triazol-1-yl]propanoic acid?
3-[4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]triazol-1-yl]propanoic acid has a molecular weight of 359.51 g/mol, XLogP of 5.10, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]triazol-1-yl]propanoic acid is sourced from PubChem (CID 70694349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).