2-fluoro-4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one

C9H11FO3 — CID 125486139

IUPAC2-fluoro-4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one
SMILESCOC1(OC)C=CC(=O)C(F)=C1C
InChIInChI=1S/C9H11FO3/c1-6-8(10)7(11)4-5-9(6,12-2)13-3/h4-5H,1-3H3
InChIKeyWSJUSZMIHVUUAX-UHFFFAOYSA-N
MW186.18 g/mol
LogP1.36
Rot. Bonds2

About 2-fluoro-4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one

2-fluoro-4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one (PubChem CID 125486139) has the molecular formula C9H11FO3 and a molecular weight of 186.18 g/mol. Its IUPAC name is 2-fluoro-4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-fluoro-4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one
PubChem CID125486139
Molecular FormulaC9H11FO3
Molecular Weight186.18 g/mol
Exact Mass186.07
IUPAC Name2-fluoro-4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one
SMILESCOC1(OC)C=CC(=O)C(F)=C1C
InChIInChI=1S/C9H11FO3/c1-6-8(10)7(11)4-5-9(6,12-2)13-3/h4-5H,1-3H3
InChIKeyWSJUSZMIHVUUAX-UHFFFAOYSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.18
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 2-fluoro-4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one (CID 125486139) is 2-fluoro-4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-fluoro-4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-fluoro-4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one is COC1(OC)C=CC(=O)C(F)=C1C.
What is the InChIKey of 2-fluoro-4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one?
The InChIKey is WSJUSZMIHVUUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO3/c1-6-8(10)7(11)4-5-9(6,12-2)13-3/h4-5H,1-3H3.
What are the key properties of 2-fluoro-4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one?
2-fluoro-4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one has a molecular weight of 186.18 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 125486139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).