3-(1-fluorohexa-1,2,3,4,5-pentaenyl)pentanedioic acid

C11H9FO4 — CID 20746112

IUPAC3-(1-fluorohexa-1,2,3,4,5-pentaenyl)pentanedioic acid
SMILESC=C=C=C=C=C(F)C(CC(=O)O)CC(=O)O
InChIInChI=1S/C11H9FO4/c1-2-3-4-5-9(12)8(6-10(13)14)7-11(15)16/h8H,1,6-7H2,(H,13,14)(H,15,16)
InChIKeyUOXMOPOLRYHZIF-UHFFFAOYSA-N
MW224.19 g/mol
LogP1.66
Rot. Bonds5

About 3-(1-fluorohexa-1,2,3,4,5-pentaenyl)pentanedioic acid

3-(1-fluorohexa-1,2,3,4,5-pentaenyl)pentanedioic acid (PubChem CID 20746112) has the molecular formula C11H9FO4 and a molecular weight of 224.19 g/mol. Its IUPAC name is 3-(1-fluorohexa-1,2,3,4,5-pentaenyl)pentanedioic acid.

Molecular Properties

Compound Name3-(1-fluorohexa-1,2,3,4,5-pentaenyl)pentanedioic acid
PubChem CID20746112
Molecular FormulaC11H9FO4
Molecular Weight224.19 g/mol
Exact Mass224.05
IUPAC Name3-(1-fluorohexa-1,2,3,4,5-pentaenyl)pentanedioic acid
SMILESC=C=C=C=C=C(F)C(CC(=O)O)CC(=O)O
InChIInChI=1S/C11H9FO4/c1-2-3-4-5-9(12)8(6-10(13)14)7-11(15)16/h8H,1,6-7H2,(H,13,14)(H,15,16)
InChIKeyUOXMOPOLRYHZIF-UHFFFAOYSA-N
XLogP1.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-fluorohexa-1,2,3,4,5-pentaenyl)pentanedioic acid?
The IUPAC name of 3-(1-fluorohexa-1,2,3,4,5-pentaenyl)pentanedioic acid (CID 20746112) is 3-(1-fluorohexa-1,2,3,4,5-pentaenyl)pentanedioic acid.
What is the SMILES notation for 3-(1-fluorohexa-1,2,3,4,5-pentaenyl)pentanedioic acid?
The canonical SMILES for 3-(1-fluorohexa-1,2,3,4,5-pentaenyl)pentanedioic acid is C=C=C=C=C=C(F)C(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-(1-fluorohexa-1,2,3,4,5-pentaenyl)pentanedioic acid?
The InChIKey is UOXMOPOLRYHZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FO4/c1-2-3-4-5-9(12)8(6-10(13)14)7-11(15)16/h8H,1,6-7H2,(H,13,14)(H,15,16).
What are the key properties of 3-(1-fluorohexa-1,2,3,4,5-pentaenyl)pentanedioic acid?
3-(1-fluorohexa-1,2,3,4,5-pentaenyl)pentanedioic acid has a molecular weight of 224.19 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluorohexa-1,2,3,4,5-pentaenyl)pentanedioic acid is sourced from PubChem (CID 20746112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).