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

C19H29N3O2 — CID 70681703

IUPAC2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]acetic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cn(CC(=O)O)nn1
InChIInChI=1S/C19H29N3O2/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18-13-22(21-20-18)14-19(23)24/h7,9,11,13H,5-6,8,10,12,14H2,1-4H3,(H,23,24)/b16-9+,17-11+
InChIKeyGRRULOSFKVKIJW-BTMZFSHUSA-N
MW331.46 g/mol
LogP4.32
Rot. Bonds10

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

2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]acetic acid (PubChem CID 70681703) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]acetic acid
PubChem CID70681703
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]acetic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cn(CC(=O)O)nn1
InChIInChI=1S/C19H29N3O2/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18-13-22(21-20-18)14-19(23)24/h7,9,11,13H,5-6,8,10,12,14H2,1-4H3,(H,23,24)/b16-9+,17-11+
InChIKeyGRRULOSFKVKIJW-BTMZFSHUSA-N
XLogP4.32
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.32
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 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]acetic acid (CID 70681703) is 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]acetic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]acetic acid?
The InChIKey is GRRULOSFKVKIJW-BTMZFSHUSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18-13-22(21-20-18)14-19(23)24/h7,9,11,13H,5-6,8,10,12,14H2,1-4H3,(H,23,24)/b16-9+,17-11+.
What are the key properties of 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]acetic acid?
2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]acetic acid has a molecular weight of 331.46 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 70681703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).