8-hydroxyoctyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate

C26H46FNO3 — CID 172725002

IUPAC8-hydroxyoctyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate
SMILESCCCCCCCCCCC(F)CCn1cccc1C(=O)OCCCCCCCCO
InChIInChI=1S/C26H46FNO3/c1-2-3-4-5-6-7-10-13-17-24(27)19-21-28-20-16-18-25(28)26(30)31-23-15-12-9-8-11-14-22-29/h16,18,20,24,29H,2-15,17,19,21-23H2,1H3
InChIKeyHAIBWJPJIFUPLC-UHFFFAOYSA-N
MW439.66 g/mol
LogP7.24
Rot. Bonds21

About 8-hydroxyoctyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate

8-hydroxyoctyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate (PubChem CID 172725002) has the molecular formula C26H46FNO3 and a molecular weight of 439.66 g/mol. Its IUPAC name is 8-hydroxyoctyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Name8-hydroxyoctyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate
PubChem CID172725002
Molecular FormulaC26H46FNO3
Molecular Weight439.66 g/mol
Exact Mass439.35
IUPAC Name8-hydroxyoctyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate
SMILESCCCCCCCCCCC(F)CCn1cccc1C(=O)OCCCCCCCCO
InChIInChI=1S/C26H46FNO3/c1-2-3-4-5-6-7-10-13-17-24(27)19-21-28-20-16-18-25(28)26(30)31-23-15-12-9-8-11-14-22-29/h16,18,20,24,29H,2-15,17,19,21-23H2,1H3
InChIKeyHAIBWJPJIFUPLC-UHFFFAOYSA-N
XLogP7.24
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.66
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxyoctyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate?
The IUPAC name of 8-hydroxyoctyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate (CID 172725002) is 8-hydroxyoctyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate.
What is the SMILES notation for 8-hydroxyoctyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate?
The canonical SMILES for 8-hydroxyoctyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate is CCCCCCCCCCC(F)CCn1cccc1C(=O)OCCCCCCCCO.
What is the InChIKey of 8-hydroxyoctyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate?
The InChIKey is HAIBWJPJIFUPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46FNO3/c1-2-3-4-5-6-7-10-13-17-24(27)19-21-28-20-16-18-25(28)26(30)31-23-15-12-9-8-11-14-22-29/h16,18,20,24,29H,2-15,17,19,21-23H2,1H3.
What are the key properties of 8-hydroxyoctyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate?
8-hydroxyoctyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate has a molecular weight of 439.66 g/mol, XLogP of 7.24, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxyoctyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate is sourced from PubChem (CID 172725002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).