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

C20H31N3O2 — CID 70692275

IUPAC3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cn(CCC(=O)O)nn1
InChIInChI=1S/C20H31N3O2/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-12-19-15-23(22-21-19)14-13-20(24)25/h7,9,11,15H,5-6,8,10,12-14H2,1-4H3,(H,24,25)/b17-9+,18-11+
InChIKeyWQICUZREHUGIKG-XURGJTJWSA-N
MW345.49 g/mol
LogP4.71
Rot. Bonds11

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

3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid (PubChem CID 70692275) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid
PubChem CID70692275
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cn(CCC(=O)O)nn1
InChIInChI=1S/C20H31N3O2/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-12-19-15-23(22-21-19)14-13-20(24)25/h7,9,11,15H,5-6,8,10,12-14H2,1-4H3,(H,24,25)/b17-9+,18-11+
InChIKeyWQICUZREHUGIKG-XURGJTJWSA-N
XLogP4.71
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.71
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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid (CID 70692275) is 3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cn(CCC(=O)O)nn1.
What is the InChIKey of 3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid?
The InChIKey is WQICUZREHUGIKG-XURGJTJWSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-12-19-15-23(22-21-19)14-13-20(24)25/h7,9,11,15H,5-6,8,10,12-14H2,1-4H3,(H,24,25)/b17-9+,18-11+.
What are the key properties of 3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid?
3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid has a molecular weight of 345.49 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid is sourced from PubChem (CID 70692275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).