(1S,9R)-10,10-dimethyl-2,6-dimethylidenebicyclo[7.2.0]undecan-5-one

C15H22O — CID 91748756

IUPAC(1S,9R)-10,10-dimethyl-2,6-dimethylidenebicyclo[7.2.0]undecan-5-one
SMILESC=C1CC[C@@H]2[C@H](CC2(C)C)C(=C)CCC1=O
InChIInChI=1S/C15H22O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h12-13H,1-2,5-9H2,3-4H3/t12-,13-/m1/s1
InChIKeyZZHHIRFCRIFTAN-CHWSQXEVSA-N
MW218.34 g/mol
LogP3.90
Rot. Bonds

About (1S,9R)-10,10-dimethyl-2,6-dimethylidenebicyclo[7.2.0]undecan-5-one

(1S,9R)-10,10-dimethyl-2,6-dimethylidenebicyclo[7.2.0]undecan-5-one (PubChem CID 91748756) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1S,9R)-10,10-dimethyl-2,6-dimethylidenebicyclo[7.2.0]undecan-5-one.

Molecular Properties

Compound Name(1S,9R)-10,10-dimethyl-2,6-dimethylidenebicyclo[7.2.0]undecan-5-one
PubChem CID91748756
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1S,9R)-10,10-dimethyl-2,6-dimethylidenebicyclo[7.2.0]undecan-5-one
SMILESC=C1CC[C@@H]2[C@H](CC2(C)C)C(=C)CCC1=O
InChIInChI=1S/C15H22O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h12-13H,1-2,5-9H2,3-4H3/t12-,13-/m1/s1
InChIKeyZZHHIRFCRIFTAN-CHWSQXEVSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,9R)-10,10-dimethyl-2,6-dimethylidenebicyclo[7.2.0]undecan-5-one?
The IUPAC name of (1S,9R)-10,10-dimethyl-2,6-dimethylidenebicyclo[7.2.0]undecan-5-one (CID 91748756) is (1S,9R)-10,10-dimethyl-2,6-dimethylidenebicyclo[7.2.0]undecan-5-one.
What is the SMILES notation for (1S,9R)-10,10-dimethyl-2,6-dimethylidenebicyclo[7.2.0]undecan-5-one?
The canonical SMILES for (1S,9R)-10,10-dimethyl-2,6-dimethylidenebicyclo[7.2.0]undecan-5-one is C=C1CC[C@@H]2[C@H](CC2(C)C)C(=C)CCC1=O.
What is the InChIKey of (1S,9R)-10,10-dimethyl-2,6-dimethylidenebicyclo[7.2.0]undecan-5-one?
The InChIKey is ZZHHIRFCRIFTAN-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H22O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h12-13H,1-2,5-9H2,3-4H3/t12-,13-/m1/s1.
What are the key properties of (1S,9R)-10,10-dimethyl-2,6-dimethylidenebicyclo[7.2.0]undecan-5-one?
(1S,9R)-10,10-dimethyl-2,6-dimethylidenebicyclo[7.2.0]undecan-5-one has a molecular weight of 218.34 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-10,10-dimethyl-2,6-dimethylidenebicyclo[7.2.0]undecan-5-one is sourced from PubChem (CID 91748756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).