spiro[5.5]undeca-1,4,9-trien-3-one

C11H12O — CID 12641997

IUPACspiro[5.5]undeca-1,4,9-trien-3-one
SMILESO=C1C=CC2(C=C1)CC=CCC2
InChIInChI=1S/C11H12O/c12-10-4-8-11(9-5-10)6-2-1-3-7-11/h1-2,4-5,8-9H,3,6-7H2
InChIKeyABKBWFDDDHPBOE-UHFFFAOYSA-N
MW160.22 g/mol
LogP2.41
Rot. Bonds

About spiro[5.5]undeca-1,4,9-trien-3-one

spiro[5.5]undeca-1,4,9-trien-3-one (PubChem CID 12641997) has the molecular formula C11H12O and a molecular weight of 160.22 g/mol. Its IUPAC name is spiro[5.5]undeca-1,4,9-trien-3-one.

Molecular Properties

Compound Namespiro[5.5]undeca-1,4,9-trien-3-one
PubChem CID12641997
Molecular FormulaC11H12O
Molecular Weight160.22 g/mol
Exact Mass160.09
IUPAC Namespiro[5.5]undeca-1,4,9-trien-3-one
SMILESO=C1C=CC2(C=C1)CC=CCC2
InChIInChI=1S/C11H12O/c12-10-4-8-11(9-5-10)6-2-1-3-7-11/h1-2,4-5,8-9H,3,6-7H2
InChIKeyABKBWFDDDHPBOE-UHFFFAOYSA-N
XLogP2.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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[5.5]undeca-1,4,9-trien-3-one?
The IUPAC name of spiro[5.5]undeca-1,4,9-trien-3-one (CID 12641997) is spiro[5.5]undeca-1,4,9-trien-3-one.
What is the SMILES notation for spiro[5.5]undeca-1,4,9-trien-3-one?
The canonical SMILES for spiro[5.5]undeca-1,4,9-trien-3-one is O=C1C=CC2(C=C1)CC=CCC2.
What is the InChIKey of spiro[5.5]undeca-1,4,9-trien-3-one?
The InChIKey is ABKBWFDDDHPBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O/c12-10-4-8-11(9-5-10)6-2-1-3-7-11/h1-2,4-5,8-9H,3,6-7H2.
What are the key properties of spiro[5.5]undeca-1,4,9-trien-3-one?
spiro[5.5]undeca-1,4,9-trien-3-one has a molecular weight of 160.22 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[5.5]undeca-1,4,9-trien-3-one is sourced from PubChem (CID 12641997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).