(1S,3R,6R)-3-methyl-3-(2-oxopropyl)bicyclo[4.1.0]heptan-2-one

C11H16O2 — CID 10631224

IUPAC(1S,3R,6R)-3-methyl-3-(2-oxopropyl)bicyclo[4.1.0]heptan-2-one
SMILESCC(=O)C[C@@]1(C)CC[C@@H]2C[C@@H]2C1=O
InChIInChI=1S/C11H16O2/c1-7(12)6-11(2)4-3-8-5-9(8)10(11)13/h8-9H,3-6H2,1-2H3/t8-,9+,11-/m1/s1
InChIKeyCAAVBHKSCYPVGM-WCABBAIRSA-N
MW180.25 g/mol
LogP1.97
Rot. Bonds2

About (1S,3R,6R)-3-methyl-3-(2-oxopropyl)bicyclo[4.1.0]heptan-2-one

(1S,3R,6R)-3-methyl-3-(2-oxopropyl)bicyclo[4.1.0]heptan-2-one (PubChem CID 10631224) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1S,3R,6R)-3-methyl-3-(2-oxopropyl)bicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1S,3R,6R)-3-methyl-3-(2-oxopropyl)bicyclo[4.1.0]heptan-2-one
PubChem CID10631224
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1S,3R,6R)-3-methyl-3-(2-oxopropyl)bicyclo[4.1.0]heptan-2-one
SMILESCC(=O)C[C@@]1(C)CC[C@@H]2C[C@@H]2C1=O
InChIInChI=1S/C11H16O2/c1-7(12)6-11(2)4-3-8-5-9(8)10(11)13/h8-9H,3-6H2,1-2H3/t8-,9+,11-/m1/s1
InChIKeyCAAVBHKSCYPVGM-WCABBAIRSA-N
XLogP1.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R)-3-methyl-3-(2-oxopropyl)bicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1S,3R,6R)-3-methyl-3-(2-oxopropyl)bicyclo[4.1.0]heptan-2-one (CID 10631224) is (1S,3R,6R)-3-methyl-3-(2-oxopropyl)bicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1S,3R,6R)-3-methyl-3-(2-oxopropyl)bicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1S,3R,6R)-3-methyl-3-(2-oxopropyl)bicyclo[4.1.0]heptan-2-one is CC(=O)C[C@@]1(C)CC[C@@H]2C[C@@H]2C1=O.
What is the InChIKey of (1S,3R,6R)-3-methyl-3-(2-oxopropyl)bicyclo[4.1.0]heptan-2-one?
The InChIKey is CAAVBHKSCYPVGM-WCABBAIRSA-N. The full InChI is InChI=1S/C11H16O2/c1-7(12)6-11(2)4-3-8-5-9(8)10(11)13/h8-9H,3-6H2,1-2H3/t8-,9+,11-/m1/s1.
What are the key properties of (1S,3R,6R)-3-methyl-3-(2-oxopropyl)bicyclo[4.1.0]heptan-2-one?
(1S,3R,6R)-3-methyl-3-(2-oxopropyl)bicyclo[4.1.0]heptan-2-one has a molecular weight of 180.25 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R)-3-methyl-3-(2-oxopropyl)bicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 10631224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).