9-hydroxynonyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate

C27H48FNO3 — CID 172771854

IUPAC9-hydroxynonyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate
SMILESCCCCCCCCCCC(F)CCn1cccc1C(=O)OCCCCCCCCCO
InChIInChI=1S/C27H48FNO3/c1-2-3-4-5-6-8-11-14-18-25(28)20-22-29-21-17-19-26(29)27(31)32-24-16-13-10-7-9-12-15-23-30/h17,19,21,25,30H,2-16,18,20,22-24H2,1H3
InChIKeyNBHKSBARJCEGQH-UHFFFAOYSA-N
MW453.68 g/mol
LogP7.63
Rot. Bonds22

About 9-hydroxynonyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate

9-hydroxynonyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate (PubChem CID 172771854) has the molecular formula C27H48FNO3 and a molecular weight of 453.68 g/mol. Its IUPAC name is 9-hydroxynonyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Name9-hydroxynonyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate
PubChem CID172771854
Molecular FormulaC27H48FNO3
Molecular Weight453.68 g/mol
Exact Mass453.36
IUPAC Name9-hydroxynonyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate
SMILESCCCCCCCCCCC(F)CCn1cccc1C(=O)OCCCCCCCCCO
InChIInChI=1S/C27H48FNO3/c1-2-3-4-5-6-8-11-14-18-25(28)20-22-29-21-17-19-26(29)27(31)32-24-16-13-10-7-9-12-15-23-30/h17,19,21,25,30H,2-16,18,20,22-24H2,1H3
InChIKeyNBHKSBARJCEGQH-UHFFFAOYSA-N
XLogP7.63
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.68
LogP ≤ 57.63
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 9-hydroxynonyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate?
The IUPAC name of 9-hydroxynonyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate (CID 172771854) is 9-hydroxynonyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate.
What is the SMILES notation for 9-hydroxynonyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate?
The canonical SMILES for 9-hydroxynonyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate is CCCCCCCCCCC(F)CCn1cccc1C(=O)OCCCCCCCCCO.
What is the InChIKey of 9-hydroxynonyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate?
The InChIKey is NBHKSBARJCEGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48FNO3/c1-2-3-4-5-6-8-11-14-18-25(28)20-22-29-21-17-19-26(29)27(31)32-24-16-13-10-7-9-12-15-23-30/h17,19,21,25,30H,2-16,18,20,22-24H2,1H3.
What are the key properties of 9-hydroxynonyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate?
9-hydroxynonyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate has a molecular weight of 453.68 g/mol, XLogP of 7.63, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxynonyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate is sourced from PubChem (CID 172771854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).