2-but-2-ynyl-2-hexylpyrrole

C14H21N — CID 57311069

IUPAC2-but-2-ynyl-2-hexylpyrrole
SMILESCC#CCC1(CCCCCC)C=CC=N1
InChIInChI=1S/C14H21N/c1-3-5-7-8-11-14(10-6-4-2)12-9-13-15-14/h9,12-13H,3,5,7-8,10-11H2,1-2H3
InChIKeyOUHXVXOJEBFEDV-UHFFFAOYSA-N
MW203.33 g/mol
LogP3.75
Rot. Bonds6

About 2-but-2-ynyl-2-hexylpyrrole

2-but-2-ynyl-2-hexylpyrrole (PubChem CID 57311069) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is 2-but-2-ynyl-2-hexylpyrrole.

Molecular Properties

Compound Name2-but-2-ynyl-2-hexylpyrrole
PubChem CID57311069
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name2-but-2-ynyl-2-hexylpyrrole
SMILESCC#CCC1(CCCCCC)C=CC=N1
InChIInChI=1S/C14H21N/c1-3-5-7-8-11-14(10-6-4-2)12-9-13-15-14/h9,12-13H,3,5,7-8,10-11H2,1-2H3
InChIKeyOUHXVXOJEBFEDV-UHFFFAOYSA-N
XLogP3.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Non-6-en-4-yl-2-propylpyrrole
CID 56981173
6-(2-Hexylpyrrol-2-yl)hexan-1-amine
CID 57022325
2-(3-Ethyl-7-methyloctan-4-yl)-2-propylpyrrole
CID 57023728
2-Butyl-2-(2,8-dimethylnonan-5-yl)pyrrole
CID 57119908
2-(2,8-Dimethylnonan-5-yl)-2-ethylpyrrole
CID 57120345
2-(2,8-Dimethylnonan-5-yl)-2-pentylpyrrole
CID 57136239
2-Propyl-2-(2,2,8,8-tetramethylnonan-5-yl)pyrrole
CID 57138741
2-Propyl-2-(2,2,8-trimethylnonan-5-yl)pyrrole
CID 57147046
2-Hexan-3-yl-2-pentylpyrrole
CID 57206465
2-(2,8-Dimethylnonan-5-yl)-2-propylpyrrole
CID 57206629
2-Propyl-2-(2,6,7-trimethylnonan-5-yl)pyrrole
CID 57272584
2-But-2-ynyl-2-ethylpyrrole
CID 57292671

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynyl-2-hexylpyrrole?
The IUPAC name of 2-but-2-ynyl-2-hexylpyrrole (CID 57311069) is 2-but-2-ynyl-2-hexylpyrrole.
What is the SMILES notation for 2-but-2-ynyl-2-hexylpyrrole?
The canonical SMILES for 2-but-2-ynyl-2-hexylpyrrole is CC#CCC1(CCCCCC)C=CC=N1.
What is the InChIKey of 2-but-2-ynyl-2-hexylpyrrole?
The InChIKey is OUHXVXOJEBFEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N/c1-3-5-7-8-11-14(10-6-4-2)12-9-13-15-14/h9,12-13H,3,5,7-8,10-11H2,1-2H3.
What are the key properties of 2-but-2-ynyl-2-hexylpyrrole?
2-but-2-ynyl-2-hexylpyrrole has a molecular weight of 203.33 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynyl-2-hexylpyrrole is sourced from PubChem (CID 57311069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).