(1S,6R,11S)-11-methylbicyclo[4.4.1]undeca-3,7,9-trien-2-one

C12H14O — CID 10844970

IUPAC(1S,6R,11S)-11-methylbicyclo[4.4.1]undeca-3,7,9-trien-2-one
SMILESC[C@@H]1[C@@H]2C=CC=C[C@H]1CC=CC2=O
InChIInChI=1S/C12H14O/c1-9-10-5-2-3-7-11(9)12(13)8-4-6-10/h2-5,7-11H,6H2,1H3/t9-,10-,11-/m0/s1
InChIKeyHAJAPZVVXMFEGN-DCAQKATOSA-N
MW174.24 g/mol
LogP2.51
Rot. Bonds

About (1S,6R,11S)-11-methylbicyclo[4.4.1]undeca-3,7,9-trien-2-one

(1S,6R,11S)-11-methylbicyclo[4.4.1]undeca-3,7,9-trien-2-one (PubChem CID 10844970) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is (1S,6R,11S)-11-methylbicyclo[4.4.1]undeca-3,7,9-trien-2-one.

Molecular Properties

Compound Name(1S,6R,11S)-11-methylbicyclo[4.4.1]undeca-3,7,9-trien-2-one
PubChem CID10844970
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name(1S,6R,11S)-11-methylbicyclo[4.4.1]undeca-3,7,9-trien-2-one
SMILESC[C@@H]1[C@@H]2C=CC=C[C@H]1CC=CC2=O
InChIInChI=1S/C12H14O/c1-9-10-5-2-3-7-11(9)12(13)8-4-6-10/h2-5,7-11H,6H2,1H3/t9-,10-,11-/m0/s1
InChIKeyHAJAPZVVXMFEGN-DCAQKATOSA-N
XLogP2.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,11S)-11-methylbicyclo[4.4.1]undeca-3,7,9-trien-2-one?
The IUPAC name of (1S,6R,11S)-11-methylbicyclo[4.4.1]undeca-3,7,9-trien-2-one (CID 10844970) is (1S,6R,11S)-11-methylbicyclo[4.4.1]undeca-3,7,9-trien-2-one.
What is the SMILES notation for (1S,6R,11S)-11-methylbicyclo[4.4.1]undeca-3,7,9-trien-2-one?
The canonical SMILES for (1S,6R,11S)-11-methylbicyclo[4.4.1]undeca-3,7,9-trien-2-one is C[C@@H]1[C@@H]2C=CC=C[C@H]1CC=CC2=O.
What is the InChIKey of (1S,6R,11S)-11-methylbicyclo[4.4.1]undeca-3,7,9-trien-2-one?
The InChIKey is HAJAPZVVXMFEGN-DCAQKATOSA-N. The full InChI is InChI=1S/C12H14O/c1-9-10-5-2-3-7-11(9)12(13)8-4-6-10/h2-5,7-11H,6H2,1H3/t9-,10-,11-/m0/s1.
What are the key properties of (1S,6R,11S)-11-methylbicyclo[4.4.1]undeca-3,7,9-trien-2-one?
(1S,6R,11S)-11-methylbicyclo[4.4.1]undeca-3,7,9-trien-2-one has a molecular weight of 174.24 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,11S)-11-methylbicyclo[4.4.1]undeca-3,7,9-trien-2-one is sourced from PubChem (CID 10844970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).