(1S)-bicyclo[4.4.1]undec-6-en-2-one

C11H16O — CID 135037878

IUPAC(1S)-bicyclo[4.4.1]undec-6-en-2-one
SMILESO=C1CCCC2=CCCC[C@H]1C2
InChIInChI=1S/C11H16O/c12-11-7-3-5-9-4-1-2-6-10(11)8-9/h4,10H,1-3,5-8H2/t10-/m0/s1
InChIKeyIUUYMJBDOXWVHK-JTQLQIEISA-N
MW164.25 g/mol
LogP2.86
Rot. Bonds

About (1S)-bicyclo[4.4.1]undec-6-en-2-one

(1S)-bicyclo[4.4.1]undec-6-en-2-one (PubChem CID 135037878) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (1S)-bicyclo[4.4.1]undec-6-en-2-one.

Molecular Properties

Compound Name(1S)-bicyclo[4.4.1]undec-6-en-2-one
PubChem CID135037878
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(1S)-bicyclo[4.4.1]undec-6-en-2-one
SMILESO=C1CCCC2=CCCC[C@H]1C2
InChIInChI=1S/C11H16O/c12-11-7-3-5-9-4-1-2-6-10(11)8-9/h4,10H,1-3,5-8H2/t10-/m0/s1
InChIKeyIUUYMJBDOXWVHK-JTQLQIEISA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-oxabicyclo[5.3.1]undec-7-en-2-one
CID 12585706
bicyclo[5.2.1]decane-2,6-dione
CID 13115377
(1S,7R)-bicyclo[5.2.1]decane-2,6-dione
CID 10964881
(1Z)-bicyclo[6.2.1]undec-1-ene
CID 149112398
1-cyclobutylcyclobutene
CID 556361
2,4,4a,5,6,7-hexahydro-1H-quinolin-3-one
CID 173015286
(1E)-1-cyclohexylcyclododecene
CID 139760943
(1E)-1-cyclohexylcyclodecene
CID 139760930
2-(hydroxymethyl)cyclohexane-1,3-dione
CID 130028608
1,2,5,6,7,8a-hexahydroazulene-4,8-dione
CID 71323391
2-[(1R)-3-oxocycloheptyl]cyclohept-2-en-1-one
CID 11991784
bicyclo[5.2.2]undeca-1,6-diene
CID 71408872

Frequently Asked Questions

What is the IUPAC name of (1S)-bicyclo[4.4.1]undec-6-en-2-one?
The IUPAC name of (1S)-bicyclo[4.4.1]undec-6-en-2-one (CID 135037878) is (1S)-bicyclo[4.4.1]undec-6-en-2-one.
What is the SMILES notation for (1S)-bicyclo[4.4.1]undec-6-en-2-one?
The canonical SMILES for (1S)-bicyclo[4.4.1]undec-6-en-2-one is O=C1CCCC2=CCCC[C@H]1C2.
What is the InChIKey of (1S)-bicyclo[4.4.1]undec-6-en-2-one?
The InChIKey is IUUYMJBDOXWVHK-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16O/c12-11-7-3-5-9-4-1-2-6-10(11)8-9/h4,10H,1-3,5-8H2/t10-/m0/s1.
What are the key properties of (1S)-bicyclo[4.4.1]undec-6-en-2-one?
(1S)-bicyclo[4.4.1]undec-6-en-2-one has a molecular weight of 164.25 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-bicyclo[4.4.1]undec-6-en-2-one is sourced from PubChem (CID 135037878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).