1-ethyl-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione

C11H16O2 — CID 20591835

IUPAC1-ethyl-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCCC12CCC(C(=O)C1=O)C2(C)C
InChIInChI=1S/C11H16O2/c1-4-11-6-5-7(10(11,2)3)8(12)9(11)13/h7H,4-6H2,1-3H3
InChIKeyRHLCGYKJQYYPBG-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.97
Rot. Bonds1

About 1-ethyl-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione

1-ethyl-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione (PubChem CID 20591835) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-ethyl-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione.

Molecular Properties

Compound Name1-ethyl-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
PubChem CID20591835
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-ethyl-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCCC12CCC(C(=O)C1=O)C2(C)C
InChIInChI=1S/C11H16O2/c1-4-11-6-5-7(10(11,2)3)8(12)9(11)13/h7H,4-6H2,1-3H3
InChIKeyRHLCGYKJQYYPBG-UHFFFAOYSA-N
XLogP1.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione?
The IUPAC name of 1-ethyl-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione (CID 20591835) is 1-ethyl-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione.
What is the SMILES notation for 1-ethyl-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione?
The canonical SMILES for 1-ethyl-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione is CCC12CCC(C(=O)C1=O)C2(C)C.
What is the InChIKey of 1-ethyl-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione?
The InChIKey is RHLCGYKJQYYPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-4-11-6-5-7(10(11,2)3)8(12)9(11)13/h7H,4-6H2,1-3H3.
What are the key properties of 1-ethyl-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione?
1-ethyl-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione has a molecular weight of 180.25 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione is sourced from PubChem (CID 20591835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).