1-(2-methoxy-2-bicyclo[2.2.1]heptanyl)butan-1-one

C12H20O2 — CID 83225937

IUPAC1-(2-methoxy-2-bicyclo[2.2.1]heptanyl)butan-1-one
SMILESCCCC(=O)C1(OC)CC2CCC1C2
InChIInChI=1S/C12H20O2/c1-3-4-11(13)12(14-2)8-9-5-6-10(12)7-9/h9-10H,3-8H2,1-2H3
InChIKeyDCSWKVHZKGETHB-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.56
Rot. Bonds4

About 1-(2-methoxy-2-bicyclo[2.2.1]heptanyl)butan-1-one

1-(2-methoxy-2-bicyclo[2.2.1]heptanyl)butan-1-one (PubChem CID 83225937) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-(2-methoxy-2-bicyclo[2.2.1]heptanyl)butan-1-one.

Molecular Properties

Compound Name1-(2-methoxy-2-bicyclo[2.2.1]heptanyl)butan-1-one
PubChem CID83225937
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-(2-methoxy-2-bicyclo[2.2.1]heptanyl)butan-1-one
SMILESCCCC(=O)C1(OC)CC2CCC1C2
InChIInChI=1S/C12H20O2/c1-3-4-11(13)12(14-2)8-9-5-6-10(12)7-9/h9-10H,3-8H2,1-2H3
InChIKeyDCSWKVHZKGETHB-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-2-bicyclo[2.2.1]heptanyl)butan-1-one?
The IUPAC name of 1-(2-methoxy-2-bicyclo[2.2.1]heptanyl)butan-1-one (CID 83225937) is 1-(2-methoxy-2-bicyclo[2.2.1]heptanyl)butan-1-one.
What is the SMILES notation for 1-(2-methoxy-2-bicyclo[2.2.1]heptanyl)butan-1-one?
The canonical SMILES for 1-(2-methoxy-2-bicyclo[2.2.1]heptanyl)butan-1-one is CCCC(=O)C1(OC)CC2CCC1C2.
What is the InChIKey of 1-(2-methoxy-2-bicyclo[2.2.1]heptanyl)butan-1-one?
The InChIKey is DCSWKVHZKGETHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-4-11(13)12(14-2)8-9-5-6-10(12)7-9/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-(2-methoxy-2-bicyclo[2.2.1]heptanyl)butan-1-one?
1-(2-methoxy-2-bicyclo[2.2.1]heptanyl)butan-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-2-bicyclo[2.2.1]heptanyl)butan-1-one is sourced from PubChem (CID 83225937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).