4-butoxy-1-(oxomethylidene)-2H-fluoren-9-one

C18H16O3 — CID 174465913

IUPAC4-butoxy-1-(oxomethylidene)-2H-fluoren-9-one
SMILESCCCCOC1=CCC(=C=O)C2=C1c1ccccc1C2=O
InChIInChI=1S/C18H16O3/c1-2-3-10-21-15-9-8-12(11-19)16-17(15)13-6-4-5-7-14(13)18(16)20/h4-7,9H,2-3,8,10H2,1H3
InChIKeyVMHFWTIMZQOKLJ-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.50
Rot. Bonds4

About 4-butoxy-1-(oxomethylidene)-2H-fluoren-9-one

4-butoxy-1-(oxomethylidene)-2H-fluoren-9-one (PubChem CID 174465913) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-butoxy-1-(oxomethylidene)-2H-fluoren-9-one.

Molecular Properties

Compound Name4-butoxy-1-(oxomethylidene)-2H-fluoren-9-one
PubChem CID174465913
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name4-butoxy-1-(oxomethylidene)-2H-fluoren-9-one
SMILESCCCCOC1=CCC(=C=O)C2=C1c1ccccc1C2=O
InChIInChI=1S/C18H16O3/c1-2-3-10-21-15-9-8-12(11-19)16-17(15)13-6-4-5-7-14(13)18(16)20/h4-7,9H,2-3,8,10H2,1H3
InChIKeyVMHFWTIMZQOKLJ-UHFFFAOYSA-N
XLogP3.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1-(oxomethylidene)-2H-fluoren-9-one?
The IUPAC name of 4-butoxy-1-(oxomethylidene)-2H-fluoren-9-one (CID 174465913) is 4-butoxy-1-(oxomethylidene)-2H-fluoren-9-one.
What is the SMILES notation for 4-butoxy-1-(oxomethylidene)-2H-fluoren-9-one?
The canonical SMILES for 4-butoxy-1-(oxomethylidene)-2H-fluoren-9-one is CCCCOC1=CCC(=C=O)C2=C1c1ccccc1C2=O.
What is the InChIKey of 4-butoxy-1-(oxomethylidene)-2H-fluoren-9-one?
The InChIKey is VMHFWTIMZQOKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-2-3-10-21-15-9-8-12(11-19)16-17(15)13-6-4-5-7-14(13)18(16)20/h4-7,9H,2-3,8,10H2,1H3.
What are the key properties of 4-butoxy-1-(oxomethylidene)-2H-fluoren-9-one?
4-butoxy-1-(oxomethylidene)-2H-fluoren-9-one has a molecular weight of 280.32 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1-(oxomethylidene)-2H-fluoren-9-one is sourced from PubChem (CID 174465913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).