5-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-1-(2,7-dihydroxyheptyl)pyrrolidin-2-one

C20H35F2NO4 — CID 54337876

IUPAC5-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-1-(2,7-dihydroxyheptyl)pyrrolidin-2-one
SMILESCCCCC(F)(F)C(C)(O)C=CC1CCC(=O)N1CC(O)CCCCCO
InChIInChI=1S/C20H35F2NO4/c1-3-4-12-20(21,22)19(2,27)13-11-16-9-10-18(26)23(16)15-17(25)8-6-5-7-14-24/h11,13,16-17,24-25,27H,3-10,12,14-15H2,1-2H3
InChIKeyTWUOSBAEEFZLMQ-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.02
Rot. Bonds13

About 5-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-1-(2,7-dihydroxyheptyl)pyrrolidin-2-one

5-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-1-(2,7-dihydroxyheptyl)pyrrolidin-2-one (PubChem CID 54337876) has the molecular formula C20H35F2NO4 and a molecular weight of 391.50 g/mol. Its IUPAC name is 5-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-1-(2,7-dihydroxyheptyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-1-(2,7-dihydroxyheptyl)pyrrolidin-2-one
PubChem CID54337876
Molecular FormulaC20H35F2NO4
Molecular Weight391.50 g/mol
Exact Mass391.25
IUPAC Name5-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-1-(2,7-dihydroxyheptyl)pyrrolidin-2-one
SMILESCCCCC(F)(F)C(C)(O)C=CC1CCC(=O)N1CC(O)CCCCCO
InChIInChI=1S/C20H35F2NO4/c1-3-4-12-20(21,22)19(2,27)13-11-16-9-10-18(26)23(16)15-17(25)8-6-5-7-14-24/h11,13,16-17,24-25,27H,3-10,12,14-15H2,1-2H3
InChIKeyTWUOSBAEEFZLMQ-UHFFFAOYSA-N
XLogP3.02
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-1-(2,7-dihydroxyheptyl)pyrrolidin-2-one?
The IUPAC name of 5-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-1-(2,7-dihydroxyheptyl)pyrrolidin-2-one (CID 54337876) is 5-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-1-(2,7-dihydroxyheptyl)pyrrolidin-2-one.
What is the SMILES notation for 5-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-1-(2,7-dihydroxyheptyl)pyrrolidin-2-one?
The canonical SMILES for 5-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-1-(2,7-dihydroxyheptyl)pyrrolidin-2-one is CCCCC(F)(F)C(C)(O)C=CC1CCC(=O)N1CC(O)CCCCCO.
What is the InChIKey of 5-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-1-(2,7-dihydroxyheptyl)pyrrolidin-2-one?
The InChIKey is TWUOSBAEEFZLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35F2NO4/c1-3-4-12-20(21,22)19(2,27)13-11-16-9-10-18(26)23(16)15-17(25)8-6-5-7-14-24/h11,13,16-17,24-25,27H,3-10,12,14-15H2,1-2H3.
What are the key properties of 5-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-1-(2,7-dihydroxyheptyl)pyrrolidin-2-one?
5-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-1-(2,7-dihydroxyheptyl)pyrrolidin-2-one has a molecular weight of 391.50 g/mol, XLogP of 3.02, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-1-(2,7-dihydroxyheptyl)pyrrolidin-2-one is sourced from PubChem (CID 54337876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).