3-(2-butyl-1-benzofuran-3-yl)cyclohexan-1-one

C18H22O2 — CID 102385816

IUPAC3-(2-butyl-1-benzofuran-3-yl)cyclohexan-1-one
SMILESCCCCc1oc2ccccc2c1C1CCCC(=O)C1
InChIInChI=1S/C18H22O2/c1-2-3-10-17-18(13-7-6-8-14(19)12-13)15-9-4-5-11-16(15)20-17/h4-5,9,11,13H,2-3,6-8,10,12H2,1H3
InChIKeyUIZDQAIPAUHVCL-UHFFFAOYSA-N
MW270.37 g/mol
LogP5.00
Rot. Bonds4

About 3-(2-butyl-1-benzofuran-3-yl)cyclohexan-1-one

3-(2-butyl-1-benzofuran-3-yl)cyclohexan-1-one (PubChem CID 102385816) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-(2-butyl-1-benzofuran-3-yl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(2-butyl-1-benzofuran-3-yl)cyclohexan-1-one
PubChem CID102385816
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name3-(2-butyl-1-benzofuran-3-yl)cyclohexan-1-one
SMILESCCCCc1oc2ccccc2c1C1CCCC(=O)C1
InChIInChI=1S/C18H22O2/c1-2-3-10-17-18(13-7-6-8-14(19)12-13)15-9-4-5-11-16(15)20-17/h4-5,9,11,13H,2-3,6-8,10,12H2,1H3
InChIKeyUIZDQAIPAUHVCL-UHFFFAOYSA-N
XLogP5.00
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.37
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-butyl-1-benzofuran-3-yl)cyclohexan-1-one?
The IUPAC name of 3-(2-butyl-1-benzofuran-3-yl)cyclohexan-1-one (CID 102385816) is 3-(2-butyl-1-benzofuran-3-yl)cyclohexan-1-one.
What is the SMILES notation for 3-(2-butyl-1-benzofuran-3-yl)cyclohexan-1-one?
The canonical SMILES for 3-(2-butyl-1-benzofuran-3-yl)cyclohexan-1-one is CCCCc1oc2ccccc2c1C1CCCC(=O)C1.
What is the InChIKey of 3-(2-butyl-1-benzofuran-3-yl)cyclohexan-1-one?
The InChIKey is UIZDQAIPAUHVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c1-2-3-10-17-18(13-7-6-8-14(19)12-13)15-9-4-5-11-16(15)20-17/h4-5,9,11,13H,2-3,6-8,10,12H2,1H3.
What are the key properties of 3-(2-butyl-1-benzofuran-3-yl)cyclohexan-1-one?
3-(2-butyl-1-benzofuran-3-yl)cyclohexan-1-one has a molecular weight of 270.37 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butyl-1-benzofuran-3-yl)cyclohexan-1-one is sourced from PubChem (CID 102385816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).