spiro[4,7-dihydro-2-benzofuran-3,1'-cyclohexane]-1-one

C13H16O2 — CID 134859402

IUPACspiro[4,7-dihydro-2-benzofuran-3,1'-cyclohexane]-1-one
SMILESO=C1OC2(CCCCC2)C2=C1CC=CC2
InChIInChI=1S/C13H16O2/c14-12-10-6-2-3-7-11(10)13(15-12)8-4-1-5-9-13/h2-3H,1,4-9H2
InChIKeyQUIGFWSCCAKYKK-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.89
Rot. Bonds

About spiro[4,7-dihydro-2-benzofuran-3,1'-cyclohexane]-1-one

spiro[4,7-dihydro-2-benzofuran-3,1'-cyclohexane]-1-one (PubChem CID 134859402) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is spiro[4,7-dihydro-2-benzofuran-3,1'-cyclohexane]-1-one.

Molecular Properties

Compound Namespiro[4,7-dihydro-2-benzofuran-3,1'-cyclohexane]-1-one
PubChem CID134859402
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Namespiro[4,7-dihydro-2-benzofuran-3,1'-cyclohexane]-1-one
SMILESO=C1OC2(CCCCC2)C2=C1CC=CC2
InChIInChI=1S/C13H16O2/c14-12-10-6-2-3-7-11(10)13(15-12)8-4-1-5-9-13/h2-3H,1,4-9H2
InChIKeyQUIGFWSCCAKYKK-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of spiro[4,7-dihydro-2-benzofuran-3,1'-cyclohexane]-1-one?
The IUPAC name of spiro[4,7-dihydro-2-benzofuran-3,1'-cyclohexane]-1-one (CID 134859402) is spiro[4,7-dihydro-2-benzofuran-3,1'-cyclohexane]-1-one.
What is the SMILES notation for spiro[4,7-dihydro-2-benzofuran-3,1'-cyclohexane]-1-one?
The canonical SMILES for spiro[4,7-dihydro-2-benzofuran-3,1'-cyclohexane]-1-one is O=C1OC2(CCCCC2)C2=C1CC=CC2.
What is the InChIKey of spiro[4,7-dihydro-2-benzofuran-3,1'-cyclohexane]-1-one?
The InChIKey is QUIGFWSCCAKYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c14-12-10-6-2-3-7-11(10)13(15-12)8-4-1-5-9-13/h2-3H,1,4-9H2.
What are the key properties of spiro[4,7-dihydro-2-benzofuran-3,1'-cyclohexane]-1-one?
spiro[4,7-dihydro-2-benzofuran-3,1'-cyclohexane]-1-one has a molecular weight of 204.27 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[4,7-dihydro-2-benzofuran-3,1'-cyclohexane]-1-one is sourced from PubChem (CID 134859402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).