3-fluoro-5-methyl-2-(2-methylidene-4-propoxybutyl)cyclohexa-1,3-diene

C15H23FO — CID 142961165

IUPAC3-fluoro-5-methyl-2-(2-methylidene-4-propoxybutyl)cyclohexa-1,3-diene
SMILESC=C(CCOCCC)CC1=CCC(C)C=C1F
InChIInChI=1S/C15H23FO/c1-4-8-17-9-7-13(3)10-14-6-5-12(2)11-15(14)16/h6,11-12H,3-5,7-10H2,1-2H3
InChIKeyXXWYNZVHZQOMPO-UHFFFAOYSA-N
MW238.35 g/mol
LogP4.57
Rot. Bonds7

About 3-fluoro-5-methyl-2-(2-methylidene-4-propoxybutyl)cyclohexa-1,3-diene

3-fluoro-5-methyl-2-(2-methylidene-4-propoxybutyl)cyclohexa-1,3-diene (PubChem CID 142961165) has the molecular formula C15H23FO and a molecular weight of 238.35 g/mol. Its IUPAC name is 3-fluoro-5-methyl-2-(2-methylidene-4-propoxybutyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-fluoro-5-methyl-2-(2-methylidene-4-propoxybutyl)cyclohexa-1,3-diene
PubChem CID142961165
Molecular FormulaC15H23FO
Molecular Weight238.35 g/mol
Exact Mass238.17
IUPAC Name3-fluoro-5-methyl-2-(2-methylidene-4-propoxybutyl)cyclohexa-1,3-diene
SMILESC=C(CCOCCC)CC1=CCC(C)C=C1F
InChIInChI=1S/C15H23FO/c1-4-8-17-9-7-13(3)10-14-6-5-12(2)11-15(14)16/h6,11-12H,3-5,7-10H2,1-2H3
InChIKeyXXWYNZVHZQOMPO-UHFFFAOYSA-N
XLogP4.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-fluoro-5-methyl-2-(2-methylidene-4-propoxybutyl)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

Related Compounds

2-(4-Methoxybutyl)-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 68177613
1-Fluoro-4-(5-methoxypentyl)cyclohexa-1,3-diene
CID 68177755
2-Fluoro-5-(3-methoxypropyl)cyclohexa-1,3-diene
CID 68177839
2-(3,5-Difluorocyclohexa-2,4-dien-1-yl)-6-fluoro-5-(methoxymethyl)-3-methylcyclohexa-1,3-diene
CID 70961052
(3Z)-4-[(E)-1-fluoroprop-1-enyl]-8-methoxy-6-methyl-5-methylideneocta-1,3-diene
CID 88905328
5-[(E)-2-fluoroprop-1-enyl]-3-methyl-6-propyl-3,4-dihydro-2H-pyran
CID 89247335
6-ethyl-5-[(E)-2-fluorobut-1-enyl]-3-methyl-3,4-dihydro-2H-pyran
CID 89247358
5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3,6-dimethyl-3,4-dihydro-2H-pyran
CID 89247369
(5S)-5-fluoro-2-(4-methoxybutyl)cyclohexa-1,3-diene
CID 89318719
5-Fluoro-2-(4-methoxybutyl)cyclohexa-1,3-diene
CID 89703627
1-Fluoro-9-methoxy-2,8-dimethyl-5-propan-2-ylnona-2,4-diene
CID 91170622
(2Z)-4-(fluoromethoxy)-1-methylidene-2-propylidenecyclohexane
CID 117633337

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methyl-2-(2-methylidene-4-propoxybutyl)cyclohexa-1,3-diene?
The IUPAC name of 3-fluoro-5-methyl-2-(2-methylidene-4-propoxybutyl)cyclohexa-1,3-diene (CID 142961165) is 3-fluoro-5-methyl-2-(2-methylidene-4-propoxybutyl)cyclohexa-1,3-diene.
What is the SMILES notation for 3-fluoro-5-methyl-2-(2-methylidene-4-propoxybutyl)cyclohexa-1,3-diene?
The canonical SMILES for 3-fluoro-5-methyl-2-(2-methylidene-4-propoxybutyl)cyclohexa-1,3-diene is C=C(CCOCCC)CC1=CCC(C)C=C1F.
What is the InChIKey of 3-fluoro-5-methyl-2-(2-methylidene-4-propoxybutyl)cyclohexa-1,3-diene?
The InChIKey is XXWYNZVHZQOMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FO/c1-4-8-17-9-7-13(3)10-14-6-5-12(2)11-15(14)16/h6,11-12H,3-5,7-10H2,1-2H3.
What are the key properties of 3-fluoro-5-methyl-2-(2-methylidene-4-propoxybutyl)cyclohexa-1,3-diene?
3-fluoro-5-methyl-2-(2-methylidene-4-propoxybutyl)cyclohexa-1,3-diene has a molecular weight of 238.35 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methyl-2-(2-methylidene-4-propoxybutyl)cyclohexa-1,3-diene is sourced from PubChem (CID 142961165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).