1,4,4-trimethylbicyclo[4.1.0]heptane-2,5-dione

C10H14O2 — CID 12640427

IUPAC1,4,4-trimethylbicyclo[4.1.0]heptane-2,5-dione
SMILESCC1(C)CC(=O)C2(C)CC2C1=O
InChIInChI=1S/C10H14O2/c1-9(2)5-7(11)10(3)4-6(10)8(9)12/h6H,4-5H2,1-3H3
InChIKeyJVUNCMATGQAEPK-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.58
Rot. Bonds

About 1,4,4-trimethylbicyclo[4.1.0]heptane-2,5-dione

1,4,4-trimethylbicyclo[4.1.0]heptane-2,5-dione (PubChem CID 12640427) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1,4,4-trimethylbicyclo[4.1.0]heptane-2,5-dione.

Molecular Properties

Compound Name1,4,4-trimethylbicyclo[4.1.0]heptane-2,5-dione
PubChem CID12640427
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1,4,4-trimethylbicyclo[4.1.0]heptane-2,5-dione
SMILESCC1(C)CC(=O)C2(C)CC2C1=O
InChIInChI=1S/C10H14O2/c1-9(2)5-7(11)10(3)4-6(10)8(9)12/h6H,4-5H2,1-3H3
InChIKeyJVUNCMATGQAEPK-UHFFFAOYSA-N
XLogP1.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,5,5-tetramethylcyclohexane-1,4-dione
CID 13390715
(6R)-2,2,6-trimethylcyclohexane-1,4-dione
CID 10176229
2,2,6-trimethylcyclohexane-1,4-dione
CID 30181
1,5,7-trimethyl-9-azabicyclo[3.3.1]nonan-3-one
CID 71364829
(1S,3R,6R,7S,9R)-3,6-dimethyl-9-propan-2-yltricyclo[4.3.1.03,7]decane-2,5-dione
CID 10681215
(1S,5R,7S)-1,3,3,7-tetramethylbicyclo[3.3.1]nonane-2,6,9-trione
CID 139203030
2,2,4,5-tetramethylcyclopentan-1-one
CID 13492787
2,2,3,3,5-pentamethylcyclopentan-1-one
CID 86146438
2,2,6-trimethyl-5-methylidenecyclohexane-1,4-dione
CID 135170604
4,4,7,7-tetramethylbicyclo[4.1.0]heptan-3-one
CID 86146285
(1R,6S,7R)-1,4,4-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile
CID 102070559
5-methoxy-2,2,6-trimethylcyclohexane-1,4-dione
CID 91578160

Frequently Asked Questions

What is the IUPAC name of 1,4,4-trimethylbicyclo[4.1.0]heptane-2,5-dione?
The IUPAC name of 1,4,4-trimethylbicyclo[4.1.0]heptane-2,5-dione (CID 12640427) is 1,4,4-trimethylbicyclo[4.1.0]heptane-2,5-dione.
What is the SMILES notation for 1,4,4-trimethylbicyclo[4.1.0]heptane-2,5-dione?
The canonical SMILES for 1,4,4-trimethylbicyclo[4.1.0]heptane-2,5-dione is CC1(C)CC(=O)C2(C)CC2C1=O.
What is the InChIKey of 1,4,4-trimethylbicyclo[4.1.0]heptane-2,5-dione?
The InChIKey is JVUNCMATGQAEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-9(2)5-7(11)10(3)4-6(10)8(9)12/h6H,4-5H2,1-3H3.
What are the key properties of 1,4,4-trimethylbicyclo[4.1.0]heptane-2,5-dione?
1,4,4-trimethylbicyclo[4.1.0]heptane-2,5-dione has a molecular weight of 166.22 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4-trimethylbicyclo[4.1.0]heptane-2,5-dione is sourced from PubChem (CID 12640427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).