(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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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).