(5S)-5-fluoro-2-(4-methoxybutyl)cyclohexa-1,3-diene

C11H17FO — CID 89318719

IUPAC(5S)-5-fluoro-2-(4-methoxybutyl)cyclohexa-1,3-diene
SMILESCOCCCCC1=CC[C@H](F)C=C1
InChIInChI=1S/C11H17FO/c1-13-9-3-2-4-10-5-7-11(12)8-6-10/h5-7,11H,2-4,8-9H2,1H3/t11-/m1/s1
InChIKeyVRQKYROYLJLRHB-LLVKDONJSA-N
MW184.25 g/mol
LogP3.03
Rot. Bonds5

About (5S)-5-fluoro-2-(4-methoxybutyl)cyclohexa-1,3-diene

(5S)-5-fluoro-2-(4-methoxybutyl)cyclohexa-1,3-diene (PubChem CID 89318719) has the molecular formula C11H17FO and a molecular weight of 184.25 g/mol. Its IUPAC name is (5S)-5-fluoro-2-(4-methoxybutyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name(5S)-5-fluoro-2-(4-methoxybutyl)cyclohexa-1,3-diene
PubChem CID89318719
Molecular FormulaC11H17FO
Molecular Weight184.25 g/mol
Exact Mass184.13
IUPAC Name(5S)-5-fluoro-2-(4-methoxybutyl)cyclohexa-1,3-diene
SMILESCOCCCCC1=CC[C@H](F)C=C1
InChIInChI=1S/C11H17FO/c1-13-9-3-2-4-10-5-7-11(12)8-6-10/h5-7,11H,2-4,8-9H2,1H3/t11-/m1/s1
InChIKeyVRQKYROYLJLRHB-LLVKDONJSA-N
XLogP3.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.25
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5S)-5-fluoro-2-(4-methoxybutyl)cyclohexa-1,3-diene 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 (5S)-5-fluoro-2-(4-methoxybutyl)cyclohexa-1,3-diene?
The IUPAC name of (5S)-5-fluoro-2-(4-methoxybutyl)cyclohexa-1,3-diene (CID 89318719) is (5S)-5-fluoro-2-(4-methoxybutyl)cyclohexa-1,3-diene.
What is the SMILES notation for (5S)-5-fluoro-2-(4-methoxybutyl)cyclohexa-1,3-diene?
The canonical SMILES for (5S)-5-fluoro-2-(4-methoxybutyl)cyclohexa-1,3-diene is COCCCCC1=CC[C@H](F)C=C1.
What is the InChIKey of (5S)-5-fluoro-2-(4-methoxybutyl)cyclohexa-1,3-diene?
The InChIKey is VRQKYROYLJLRHB-LLVKDONJSA-N. The full InChI is InChI=1S/C11H17FO/c1-13-9-3-2-4-10-5-7-11(12)8-6-10/h5-7,11H,2-4,8-9H2,1H3/t11-/m1/s1.
What are the key properties of (5S)-5-fluoro-2-(4-methoxybutyl)cyclohexa-1,3-diene?
(5S)-5-fluoro-2-(4-methoxybutyl)cyclohexa-1,3-diene has a molecular weight of 184.25 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-fluoro-2-(4-methoxybutyl)cyclohexa-1,3-diene is sourced from PubChem (CID 89318719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).