(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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Related Compounds

trans-(2R,6R)-2,6-dimethyl-2,6-bis(2-oxopropyl)cyclohexan-1-one
CID 10900691
(1S,3R,6R)-3,7,7-trimethyl-3-(4-oxopentyl)bicyclo[4.1.0]heptan-2-one
CID 10514006
1-(7-methyl-7-bicyclo[2.2.1]hept-2-enyl)propan-2-one
CID 130037983
2-methyl-2-(2-oxopropyl)cyclopentane-1,3-dione
CID 12546161
cis-(2R,5S)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyl-2-(4-oxopentyl)cyclohexan-1-one
CID 101163519
ethyl 2-(2-ethyl-6-hydroxy-1-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)acetate
CID 174714646
1-(1-tricyclo[3.2.1.03,6]octanyl)propan-2-one
CID 67987411
(2R)-2-(2-hydroxyethyl)-2-methyl-5-propan-2-ylcyclopentan-1-one
CID 71426371
6-acetyl-3,3-dimethylbicyclo[2.2.2]octan-2-one
CID 548930
trans-(2S,5S)-2-(2-hydroxyethyl)-2-methyl-5-propan-2-ylcyclopentan-1-one
CID 130909824
6-hydroxy-6-(2-oxopropyl)-1,2,3,4,4a,6a,7,8,9,10,10a,10b-dodecahydro-1,10-phenanthrolin-5-one
CID 5247543
trans-(1S,2S)-2-methyl-1-(2-oxopropyl)cyclohexane-1-carbaldehyde
CID 130753828

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).