1-(6-methoxyoct-4-yn-2-yl)pyrrole

C13H19NO — CID 142811803

IUPAC1-(6-methoxyoct-4-yn-2-yl)pyrrole
SMILESCCC(C#CCC(C)n1cccc1)OC
InChIInChI=1S/C13H19NO/c1-4-13(15-3)9-7-8-12(2)14-10-5-6-11-14/h5-6,10-13H,4,8H2,1-3H3
InChIKeyLDUFKAAUHLUGET-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.87
Rot. Bonds4

About 1-(6-methoxyoct-4-yn-2-yl)pyrrole

1-(6-methoxyoct-4-yn-2-yl)pyrrole (PubChem CID 142811803) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-(6-methoxyoct-4-yn-2-yl)pyrrole.

Molecular Properties

Compound Name1-(6-methoxyoct-4-yn-2-yl)pyrrole
PubChem CID142811803
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name1-(6-methoxyoct-4-yn-2-yl)pyrrole
SMILESCCC(C#CCC(C)n1cccc1)OC
InChIInChI=1S/C13H19NO/c1-4-13(15-3)9-7-8-12(2)14-10-5-6-11-14/h5-6,10-13H,4,8H2,1-3H3
InChIKeyLDUFKAAUHLUGET-UHFFFAOYSA-N
XLogP2.87
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxyoct-4-yn-2-yl)pyrrole?
The IUPAC name of 1-(6-methoxyoct-4-yn-2-yl)pyrrole (CID 142811803) is 1-(6-methoxyoct-4-yn-2-yl)pyrrole.
What is the SMILES notation for 1-(6-methoxyoct-4-yn-2-yl)pyrrole?
The canonical SMILES for 1-(6-methoxyoct-4-yn-2-yl)pyrrole is CCC(C#CCC(C)n1cccc1)OC.
What is the InChIKey of 1-(6-methoxyoct-4-yn-2-yl)pyrrole?
The InChIKey is LDUFKAAUHLUGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-4-13(15-3)9-7-8-12(2)14-10-5-6-11-14/h5-6,10-13H,4,8H2,1-3H3.
What are the key properties of 1-(6-methoxyoct-4-yn-2-yl)pyrrole?
1-(6-methoxyoct-4-yn-2-yl)pyrrole has a molecular weight of 205.30 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxyoct-4-yn-2-yl)pyrrole is sourced from PubChem (CID 142811803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).