(1S,7R)-9-methylidenebicyclo[5.3.1]undecan-11-one

C12H18O — CID 10678899

IUPAC(1S,7R)-9-methylidenebicyclo[5.3.1]undecan-11-one
SMILESC=C1C[C@H]2CCCCC[C@@H](C1)C2=O
InChIInChI=1S/C12H18O/c1-9-7-10-5-3-2-4-6-11(8-9)12(10)13/h10-11H,1-8H2/t10-,11+
InChIKeyLQFCQGHYALIYLD-PHIMTYICSA-N
MW178.27 g/mol
LogP3.10
Rot. Bonds

About (1S,7R)-9-methylidenebicyclo[5.3.1]undecan-11-one

(1S,7R)-9-methylidenebicyclo[5.3.1]undecan-11-one (PubChem CID 10678899) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (1S,7R)-9-methylidenebicyclo[5.3.1]undecan-11-one.

Molecular Properties

Compound Name(1S,7R)-9-methylidenebicyclo[5.3.1]undecan-11-one
PubChem CID10678899
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(1S,7R)-9-methylidenebicyclo[5.3.1]undecan-11-one
SMILESC=C1C[C@H]2CCCCC[C@@H](C1)C2=O
InChIInChI=1S/C12H18O/c1-9-7-10-5-3-2-4-6-11(8-9)12(10)13/h10-11H,1-8H2/t10-,11+
InChIKeyLQFCQGHYALIYLD-PHIMTYICSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.10
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

(1S,6S)-bicyclo[4.2.1]nonan-9-one
CID 98153778
5-methylidene-1,2,3a,4,6,6a,7,8,9,10-decahydrobenzo[e]azulen-3-one
CID 10954975
2-azatricyclo[11.7.2.23,11]tetracosan-12-one
CID 138534164
2-azatricyclo[10.7.1.13,10]henicosan-11-one
CID 134213240
(1R,6R,7S)-7-ethenylbicyclo[4.2.1]nonan-9-one
CID 131043047
(1S,5R,9R)-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one
CID 102595372
bicyclo[7.3.1]tridecane-10,12-dione
CID 86112155
2,3-dicyclohexylcyclopropan-1-one
CID 11172060
(3aR,6aS)-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene
CID 13462494
bicyclo[1.1.1]pentan-2-one
CID 13356641
(1S,5R)-3-aminobicyclo[3.3.1]nonan-9-one
CID 97033379
bicyclo[4.2.1]nonane-3,9-dione
CID 100914259

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-9-methylidenebicyclo[5.3.1]undecan-11-one?
The IUPAC name of (1S,7R)-9-methylidenebicyclo[5.3.1]undecan-11-one (CID 10678899) is (1S,7R)-9-methylidenebicyclo[5.3.1]undecan-11-one.
What is the SMILES notation for (1S,7R)-9-methylidenebicyclo[5.3.1]undecan-11-one?
The canonical SMILES for (1S,7R)-9-methylidenebicyclo[5.3.1]undecan-11-one is C=C1C[C@H]2CCCCC[C@@H](C1)C2=O.
What is the InChIKey of (1S,7R)-9-methylidenebicyclo[5.3.1]undecan-11-one?
The InChIKey is LQFCQGHYALIYLD-PHIMTYICSA-N. The full InChI is InChI=1S/C12H18O/c1-9-7-10-5-3-2-4-6-11(8-9)12(10)13/h10-11H,1-8H2/t10-,11+.
What are the key properties of (1S,7R)-9-methylidenebicyclo[5.3.1]undecan-11-one?
(1S,7R)-9-methylidenebicyclo[5.3.1]undecan-11-one has a molecular weight of 178.27 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-9-methylidenebicyclo[5.3.1]undecan-11-one is sourced from PubChem (CID 10678899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).