1-(9-butoxy-1-methylfluoren-9-yl)ethanone

C20H22O2 — CID 174733642

IUPAC1-(9-butoxy-1-methylfluoren-9-yl)ethanone
SMILESCCCCOC1(C(C)=O)c2ccccc2-c2cccc(C)c21
InChIInChI=1S/C20H22O2/c1-4-5-13-22-20(15(3)21)18-12-7-6-10-16(18)17-11-8-9-14(2)19(17)20/h6-12H,4-5,13H2,1-3H3
InChIKeyOMMCWOHTETZHGB-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.62
Rot. Bonds5

About 1-(9-butoxy-1-methylfluoren-9-yl)ethanone

1-(9-butoxy-1-methylfluoren-9-yl)ethanone (PubChem CID 174733642) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-(9-butoxy-1-methylfluoren-9-yl)ethanone.

Molecular Properties

Compound Name1-(9-butoxy-1-methylfluoren-9-yl)ethanone
PubChem CID174733642
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name1-(9-butoxy-1-methylfluoren-9-yl)ethanone
SMILESCCCCOC1(C(C)=O)c2ccccc2-c2cccc(C)c21
InChIInChI=1S/C20H22O2/c1-4-5-13-22-20(15(3)21)18-12-7-6-10-16(18)17-11-8-9-14(2)19(17)20/h6-12H,4-5,13H2,1-3H3
InChIKeyOMMCWOHTETZHGB-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methyl-9-pentoxyfluoren-9-yl)pentan-1-one
CID 174651473
1-(9-ethoxy-1-methylfluoren-9-yl)butan-1-one
CID 160541929
1-(9-ethoxy-1-methylfluoren-9-yl)-7-methyloctan-1-one
CID 150898023
butyl 9-hydroxyfluorene-9-carboxylate;silver
CID 122424754
dipentyl fluorene-9,9-dicarboxylate
CID 126715860
butyl 2-[9-(1-butoxy-1-oxopentan-2-yl)fluoren-9-yl]pentanoate
CID 141442960
1,9-dimethylfluorene-9-carbaldehyde
CID 173198715
5-[4-[9-(4-butoxyphenyl)fluoren-9-yl]phenoxy]pentan-2-one
CID 176819827
butyl 2-methylbenzoate;2,2-dimethyloxirane
CID 174759661
ethyl 9-hydroxyfluorene-9-carboxylate
CID 139070715
butyl prop-2-enoate;1,2-xylene
CID 70409011
2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 66988196

Frequently Asked Questions

What is the IUPAC name of 1-(9-butoxy-1-methylfluoren-9-yl)ethanone?
The IUPAC name of 1-(9-butoxy-1-methylfluoren-9-yl)ethanone (CID 174733642) is 1-(9-butoxy-1-methylfluoren-9-yl)ethanone.
What is the SMILES notation for 1-(9-butoxy-1-methylfluoren-9-yl)ethanone?
The canonical SMILES for 1-(9-butoxy-1-methylfluoren-9-yl)ethanone is CCCCOC1(C(C)=O)c2ccccc2-c2cccc(C)c21.
What is the InChIKey of 1-(9-butoxy-1-methylfluoren-9-yl)ethanone?
The InChIKey is OMMCWOHTETZHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2/c1-4-5-13-22-20(15(3)21)18-12-7-6-10-16(18)17-11-8-9-14(2)19(17)20/h6-12H,4-5,13H2,1-3H3.
What are the key properties of 1-(9-butoxy-1-methylfluoren-9-yl)ethanone?
1-(9-butoxy-1-methylfluoren-9-yl)ethanone has a molecular weight of 294.39 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-butoxy-1-methylfluoren-9-yl)ethanone is sourced from PubChem (CID 174733642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).