2-tert-butylbicyclo[4.2.0]octan-7-one

C12H20O — CID 121009400

IUPAC2-tert-butylbicyclo[4.2.0]octan-7-one
SMILESCC(C)(C)C1CCCC2C(=O)CC21
InChIInChI=1S/C12H20O/c1-12(2,3)10-6-4-5-8-9(10)7-11(8)13/h8-10H,4-7H2,1-3H3
InChIKeyBQOOGJKITHWTJW-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.04
Rot. Bonds

About 2-tert-butylbicyclo[4.2.0]octan-7-one

2-tert-butylbicyclo[4.2.0]octan-7-one (PubChem CID 121009400) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2-tert-butylbicyclo[4.2.0]octan-7-one.

Molecular Properties

Compound Name2-tert-butylbicyclo[4.2.0]octan-7-one
PubChem CID121009400
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2-tert-butylbicyclo[4.2.0]octan-7-one
SMILESCC(C)(C)C1CCCC2C(=O)CC21
InChIInChI=1S/C12H20O/c1-12(2,3)10-6-4-5-8-9(10)7-11(8)13/h8-10H,4-7H2,1-3H3
InChIKeyBQOOGJKITHWTJW-UHFFFAOYSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylbicyclo[4.2.0]octan-7-one?
The IUPAC name of 2-tert-butylbicyclo[4.2.0]octan-7-one (CID 121009400) is 2-tert-butylbicyclo[4.2.0]octan-7-one.
What is the SMILES notation for 2-tert-butylbicyclo[4.2.0]octan-7-one?
The canonical SMILES for 2-tert-butylbicyclo[4.2.0]octan-7-one is CC(C)(C)C1CCCC2C(=O)CC21.
What is the InChIKey of 2-tert-butylbicyclo[4.2.0]octan-7-one?
The InChIKey is BQOOGJKITHWTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-12(2,3)10-6-4-5-8-9(10)7-11(8)13/h8-10H,4-7H2,1-3H3.
What are the key properties of 2-tert-butylbicyclo[4.2.0]octan-7-one?
2-tert-butylbicyclo[4.2.0]octan-7-one has a molecular weight of 180.29 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylbicyclo[4.2.0]octan-7-one is sourced from PubChem (CID 121009400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).