6-ethoxy-4,4,5-trimethylbicyclo[3.2.0]heptan-2-one

C12H20O2 — CID 21407123

IUPAC6-ethoxy-4,4,5-trimethylbicyclo[3.2.0]heptan-2-one
SMILESCCOC1CC2C(=O)CC(C)(C)C12C
InChIInChI=1S/C12H20O2/c1-5-14-10-6-8-9(13)7-11(2,3)12(8,10)4/h8,10H,5-7H2,1-4H3
InChIKeyMGKBYJUDHHGZTH-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.42
Rot. Bonds2

About 6-ethoxy-4,4,5-trimethylbicyclo[3.2.0]heptan-2-one

6-ethoxy-4,4,5-trimethylbicyclo[3.2.0]heptan-2-one (PubChem CID 21407123) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 6-ethoxy-4,4,5-trimethylbicyclo[3.2.0]heptan-2-one.

Molecular Properties

Compound Name6-ethoxy-4,4,5-trimethylbicyclo[3.2.0]heptan-2-one
PubChem CID21407123
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name6-ethoxy-4,4,5-trimethylbicyclo[3.2.0]heptan-2-one
SMILESCCOC1CC2C(=O)CC(C)(C)C12C
InChIInChI=1S/C12H20O2/c1-5-14-10-6-8-9(13)7-11(2,3)12(8,10)4/h8,10H,5-7H2,1-4H3
InChIKeyMGKBYJUDHHGZTH-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4,4,5-trimethylbicyclo[3.2.0]heptan-2-one?
The IUPAC name of 6-ethoxy-4,4,5-trimethylbicyclo[3.2.0]heptan-2-one (CID 21407123) is 6-ethoxy-4,4,5-trimethylbicyclo[3.2.0]heptan-2-one.
What is the SMILES notation for 6-ethoxy-4,4,5-trimethylbicyclo[3.2.0]heptan-2-one?
The canonical SMILES for 6-ethoxy-4,4,5-trimethylbicyclo[3.2.0]heptan-2-one is CCOC1CC2C(=O)CC(C)(C)C12C.
What is the InChIKey of 6-ethoxy-4,4,5-trimethylbicyclo[3.2.0]heptan-2-one?
The InChIKey is MGKBYJUDHHGZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-14-10-6-8-9(13)7-11(2,3)12(8,10)4/h8,10H,5-7H2,1-4H3.
What are the key properties of 6-ethoxy-4,4,5-trimethylbicyclo[3.2.0]heptan-2-one?
6-ethoxy-4,4,5-trimethylbicyclo[3.2.0]heptan-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-4,4,5-trimethylbicyclo[3.2.0]heptan-2-one is sourced from PubChem (CID 21407123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).