1-butylbicyclo[4.1.0]heptan-3-one

C11H18O — CID 130038353

IUPAC1-butylbicyclo[4.1.0]heptan-3-one
SMILESCCCCC12CC(=O)CCC1C2
InChIInChI=1S/C11H18O/c1-2-3-6-11-7-9(11)4-5-10(12)8-11/h9H,2-8H2,1H3
InChIKeyLSDPCNZMJPZERN-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.94
Rot. Bonds3

About 1-butylbicyclo[4.1.0]heptan-3-one

1-butylbicyclo[4.1.0]heptan-3-one (PubChem CID 130038353) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 1-butylbicyclo[4.1.0]heptan-3-one.

Molecular Properties

Compound Name1-butylbicyclo[4.1.0]heptan-3-one
PubChem CID130038353
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name1-butylbicyclo[4.1.0]heptan-3-one
SMILESCCCCC12CC(=O)CCC1C2
InChIInChI=1S/C11H18O/c1-2-3-6-11-7-9(11)4-5-10(12)8-11/h9H,2-8H2,1H3
InChIKeyLSDPCNZMJPZERN-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butylbicyclo[4.1.0]heptan-3-one?
The IUPAC name of 1-butylbicyclo[4.1.0]heptan-3-one (CID 130038353) is 1-butylbicyclo[4.1.0]heptan-3-one.
What is the SMILES notation for 1-butylbicyclo[4.1.0]heptan-3-one?
The canonical SMILES for 1-butylbicyclo[4.1.0]heptan-3-one is CCCCC12CC(=O)CCC1C2.
What is the InChIKey of 1-butylbicyclo[4.1.0]heptan-3-one?
The InChIKey is LSDPCNZMJPZERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-2-3-6-11-7-9(11)4-5-10(12)8-11/h9H,2-8H2,1H3.
What are the key properties of 1-butylbicyclo[4.1.0]heptan-3-one?
1-butylbicyclo[4.1.0]heptan-3-one has a molecular weight of 166.26 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylbicyclo[4.1.0]heptan-3-one is sourced from PubChem (CID 130038353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).