2-(3-fluorocyclohexa-1,5-dien-1-yl)pent-4-enoic acid

C11H13FO2 — CID 89205124

IUPAC2-(3-fluorocyclohexa-1,5-dien-1-yl)pent-4-enoic acid
SMILESC=CCC(C(=O)O)C1=CC(F)CC=C1
InChIInChI=1S/C11H13FO2/c1-2-4-10(11(13)14)8-5-3-6-9(12)7-8/h2-3,5,7,9-10H,1,4,6H2,(H,13,14)
InChIKeyVYSPHKADJVFQKA-UHFFFAOYSA-N
MW196.22 g/mol
LogP2.49
Rot. Bonds4

About 2-(3-fluorocyclohexa-1,5-dien-1-yl)pent-4-enoic acid

2-(3-fluorocyclohexa-1,5-dien-1-yl)pent-4-enoic acid (PubChem CID 89205124) has the molecular formula C11H13FO2 and a molecular weight of 196.22 g/mol. Its IUPAC name is 2-(3-fluorocyclohexa-1,5-dien-1-yl)pent-4-enoic acid.

Molecular Properties

Compound Name2-(3-fluorocyclohexa-1,5-dien-1-yl)pent-4-enoic acid
PubChem CID89205124
Molecular FormulaC11H13FO2
Molecular Weight196.22 g/mol
Exact Mass196.09
IUPAC Name2-(3-fluorocyclohexa-1,5-dien-1-yl)pent-4-enoic acid
SMILESC=CCC(C(=O)O)C1=CC(F)CC=C1
InChIInChI=1S/C11H13FO2/c1-2-4-10(11(13)14)8-5-3-6-9(12)7-8/h2-3,5,7,9-10H,1,4,6H2,(H,13,14)
InChIKeyVYSPHKADJVFQKA-UHFFFAOYSA-N
XLogP2.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(3-fluorocyclohexa-1,5-dien-1-yl)pent-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorocyclohexa-1,5-dien-1-yl)pent-4-enoic acid?
The IUPAC name of 2-(3-fluorocyclohexa-1,5-dien-1-yl)pent-4-enoic acid (CID 89205124) is 2-(3-fluorocyclohexa-1,5-dien-1-yl)pent-4-enoic acid.
What is the SMILES notation for 2-(3-fluorocyclohexa-1,5-dien-1-yl)pent-4-enoic acid?
The canonical SMILES for 2-(3-fluorocyclohexa-1,5-dien-1-yl)pent-4-enoic acid is C=CCC(C(=O)O)C1=CC(F)CC=C1.
What is the InChIKey of 2-(3-fluorocyclohexa-1,5-dien-1-yl)pent-4-enoic acid?
The InChIKey is VYSPHKADJVFQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2/c1-2-4-10(11(13)14)8-5-3-6-9(12)7-8/h2-3,5,7,9-10H,1,4,6H2,(H,13,14).
What are the key properties of 2-(3-fluorocyclohexa-1,5-dien-1-yl)pent-4-enoic acid?
2-(3-fluorocyclohexa-1,5-dien-1-yl)pent-4-enoic acid has a molecular weight of 196.22 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorocyclohexa-1,5-dien-1-yl)pent-4-enoic acid is sourced from PubChem (CID 89205124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).