(3E)-3-ethylidene-6,6-dimethylbicyclo[3.1.1]heptan-2-one

C11H16O — CID 21058764

IUPAC(3E)-3-ethylidene-6,6-dimethylbicyclo[3.1.1]heptan-2-one
SMILESC/C=C1\CC2CC(C1=O)C2(C)C
InChIInChI=1S/C11H16O/c1-4-7-5-8-6-9(10(7)12)11(8,2)3/h4,8-9H,5-6H2,1-3H3/b7-4+
InChIKeyUQNNABRNBGEISM-QPJJXVBHSA-N
MW164.25 g/mol
LogP2.57
Rot. Bonds

About (3E)-3-ethylidene-6,6-dimethylbicyclo[3.1.1]heptan-2-one

(3E)-3-ethylidene-6,6-dimethylbicyclo[3.1.1]heptan-2-one (PubChem CID 21058764) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (3E)-3-ethylidene-6,6-dimethylbicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name(3E)-3-ethylidene-6,6-dimethylbicyclo[3.1.1]heptan-2-one
PubChem CID21058764
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(3E)-3-ethylidene-6,6-dimethylbicyclo[3.1.1]heptan-2-one
SMILESC/C=C1\CC2CC(C1=O)C2(C)C
InChIInChI=1S/C11H16O/c1-4-7-5-8-6-9(10(7)12)11(8,2)3/h4,8-9H,5-6H2,1-3H3/b7-4+
InChIKeyUQNNABRNBGEISM-QPJJXVBHSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethylidene-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
The IUPAC name of (3E)-3-ethylidene-6,6-dimethylbicyclo[3.1.1]heptan-2-one (CID 21058764) is (3E)-3-ethylidene-6,6-dimethylbicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for (3E)-3-ethylidene-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
The canonical SMILES for (3E)-3-ethylidene-6,6-dimethylbicyclo[3.1.1]heptan-2-one is C/C=C1\CC2CC(C1=O)C2(C)C.
What is the InChIKey of (3E)-3-ethylidene-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
The InChIKey is UQNNABRNBGEISM-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H16O/c1-4-7-5-8-6-9(10(7)12)11(8,2)3/h4,8-9H,5-6H2,1-3H3/b7-4+.
What are the key properties of (3E)-3-ethylidene-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
(3E)-3-ethylidene-6,6-dimethylbicyclo[3.1.1]heptan-2-one has a molecular weight of 164.25 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethylidene-6,6-dimethylbicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 21058764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).