1-octadec-1-ynylpyrrole

C22H37N — CID 10852851

IUPAC1-octadec-1-ynylpyrrole
SMILESCCCCCCCCCCCCCCCCC#Cn1cccc1
InChIInChI=1S/C22H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-23/h18-19,21-22H,2-16H2,1H3
InChIKeyFSRBZZAAYBIDQA-UHFFFAOYSA-N
MW315.54 g/mol
LogP7.17
Rot. Bonds14

About 1-octadec-1-ynylpyrrole

1-octadec-1-ynylpyrrole (PubChem CID 10852851) has the molecular formula C22H37N and a molecular weight of 315.54 g/mol. Its IUPAC name is 1-octadec-1-ynylpyrrole.

Molecular Properties

Compound Name1-octadec-1-ynylpyrrole
PubChem CID10852851
Molecular FormulaC22H37N
Molecular Weight315.54 g/mol
Exact Mass315.29
IUPAC Name1-octadec-1-ynylpyrrole
SMILESCCCCCCCCCCCCCCCCC#Cn1cccc1
InChIInChI=1S/C22H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-23/h18-19,21-22H,2-16H2,1H3
InChIKeyFSRBZZAAYBIDQA-UHFFFAOYSA-N
XLogP7.17
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.54
LogP ≤ 57.17
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

henicos-8-yne
CID 22224321
dec-1-ynyl(trimethyl)germane
CID 86036630
nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
hexadeca-3,9-diyne
CID 54568863
hexacos-3-yne
CID 22223851
1-fluorohept-1-yne
CID 123609155
tetraconta-15,17,19,21,23,25-hexayne
CID 71342927
3,3-dimethyl-1-oct-1-ynylazetidine
CID 134922798
1-octadec-1-ynyl-2H-pyridine
CID 4519321
1-iodoundec-1-yne
CID 22678053
dodec-1-yne-1-thiol
CID 21451189

Frequently Asked Questions

What is the IUPAC name of 1-octadec-1-ynylpyrrole?
The IUPAC name of 1-octadec-1-ynylpyrrole (CID 10852851) is 1-octadec-1-ynylpyrrole.
What is the SMILES notation for 1-octadec-1-ynylpyrrole?
The canonical SMILES for 1-octadec-1-ynylpyrrole is CCCCCCCCCCCCCCCCC#Cn1cccc1.
What is the InChIKey of 1-octadec-1-ynylpyrrole?
The InChIKey is FSRBZZAAYBIDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-23/h18-19,21-22H,2-16H2,1H3.
What are the key properties of 1-octadec-1-ynylpyrrole?
1-octadec-1-ynylpyrrole has a molecular weight of 315.54 g/mol, XLogP of 7.17, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadec-1-ynylpyrrole is sourced from PubChem (CID 10852851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).