7,7-dimethyl-1-propylbicyclo[2.2.1]heptane-2,3-dione

C12H18O2 — CID 22662531

IUPAC7,7-dimethyl-1-propylbicyclo[2.2.1]heptane-2,3-dione
SMILESCCCC12CCC(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
InChIKeyMYZXPVOWRVSKPK-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.36
Rot. Bonds2

About 7,7-dimethyl-1-propylbicyclo[2.2.1]heptane-2,3-dione

7,7-dimethyl-1-propylbicyclo[2.2.1]heptane-2,3-dione (PubChem CID 22662531) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 7,7-dimethyl-1-propylbicyclo[2.2.1]heptane-2,3-dione.

Molecular Properties

Compound Name7,7-dimethyl-1-propylbicyclo[2.2.1]heptane-2,3-dione
PubChem CID22662531
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name7,7-dimethyl-1-propylbicyclo[2.2.1]heptane-2,3-dione
SMILESCCCC12CCC(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
InChIKeyMYZXPVOWRVSKPK-UHFFFAOYSA-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 ≤ 500194.27
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'}

Analyze 7,7-dimethyl-1-propylbicyclo[2.2.1]heptane-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-propylbicyclo[2.2.1]heptane-2,3-dione?
The IUPAC name of 7,7-dimethyl-1-propylbicyclo[2.2.1]heptane-2,3-dione (CID 22662531) is 7,7-dimethyl-1-propylbicyclo[2.2.1]heptane-2,3-dione.
What is the SMILES notation for 7,7-dimethyl-1-propylbicyclo[2.2.1]heptane-2,3-dione?
The canonical SMILES for 7,7-dimethyl-1-propylbicyclo[2.2.1]heptane-2,3-dione is CCCC12CCC(C(=O)C1=O)C2(C)C.
What is the InChIKey of 7,7-dimethyl-1-propylbicyclo[2.2.1]heptane-2,3-dione?
The InChIKey is MYZXPVOWRVSKPK-UHFFFAOYSA-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.
What are the key properties of 7,7-dimethyl-1-propylbicyclo[2.2.1]heptane-2,3-dione?
7,7-dimethyl-1-propylbicyclo[2.2.1]heptane-2,3-dione has a molecular weight of 194.27 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 7,7-dimethyl-1-propylbicyclo[2.2.1]heptane-2,3-dione is sourced from PubChem (CID 22662531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).