1-(2-deuteriopropyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione

C12H18O2 — CID 54098703

IUPAC1-(2-deuteriopropyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
SMILES[2H]C(C)CC12CCC(C(=O)C1=O)C2(C)C
InChIInChI=1S/C12H18O2/c1-4-6-12-7-5-8(11(12,2)3)9(13)10(12)14/h8H,4-7H2,1-3H3/i4D
InChIKeyMYZXPVOWRVSKPK-QYKNYGDISA-N
MW195.28 g/mol
LogP2.36
Rot. Bonds2

About 1-(2-deuteriopropyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione

1-(2-deuteriopropyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione (PubChem CID 54098703) has the molecular formula C12H18O2 and a molecular weight of 195.28 g/mol. Its IUPAC name is 1-(2-deuteriopropyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione.

Molecular Properties

Compound Name1-(2-deuteriopropyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
PubChem CID54098703
Molecular FormulaC12H18O2
Molecular Weight195.28 g/mol
Exact Mass195.14
IUPAC Name1-(2-deuteriopropyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
SMILES[2H]C(C)CC12CCC(C(=O)C1=O)C2(C)C
InChIInChI=1S/C12H18O2/c1-4-6-12-7-5-8(11(12,2)3)9(13)10(12)14/h8H,4-7H2,1-3H3/i4D
InChIKeyMYZXPVOWRVSKPK-QYKNYGDISA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 52.36
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-(2-deuteriopropyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione?
The IUPAC name of 1-(2-deuteriopropyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione (CID 54098703) is 1-(2-deuteriopropyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione.
What is the SMILES notation for 1-(2-deuteriopropyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione?
The canonical SMILES for 1-(2-deuteriopropyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione is [2H]C(C)CC12CCC(C(=O)C1=O)C2(C)C.
What is the InChIKey of 1-(2-deuteriopropyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione?
The InChIKey is MYZXPVOWRVSKPK-QYKNYGDISA-N. The full InChI is InChI=1S/C12H18O2/c1-4-6-12-7-5-8(11(12,2)3)9(13)10(12)14/h8H,4-7H2,1-3H3/i4D.
What are the key properties of 1-(2-deuteriopropyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione?
1-(2-deuteriopropyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione has a molecular weight of 195.28 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-deuteriopropyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione is sourced from PubChem (CID 54098703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).