propane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

C13H22O2 — CID 67827830

IUPACpropane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC12CCC(C(=O)C1=O)C2(C)C.CCC
InChIInChI=1S/C10H14O2.C3H8/c1-9(2)6-4-5-10(9,3)8(12)7(6)11;1-3-2/h6H,4-5H2,1-3H3;3H2,1-2H3
InChIKeyATCQUDKGRVIHPF-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.00
Rot. Bonds

About propane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

propane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione (PubChem CID 67827830) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is propane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione.

Molecular Properties

Compound Namepropane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
PubChem CID67827830
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namepropane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC12CCC(C(=O)C1=O)C2(C)C.CCC
InChIInChI=1S/C10H14O2.C3H8/c1-9(2)6-4-5-10(9,3)8(12)7(6)11;1-3-2/h6H,4-5H2,1-3H3;3H2,1-2H3
InChIKeyATCQUDKGRVIHPF-UHFFFAOYSA-N
XLogP3.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.00
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 propane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The IUPAC name of propane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione (CID 67827830) is propane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione.
What is the SMILES notation for propane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The canonical SMILES for propane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione is CC12CCC(C(=O)C1=O)C2(C)C.CCC.
What is the InChIKey of propane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The InChIKey is ATCQUDKGRVIHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2.C3H8/c1-9(2)6-4-5-10(9,3)8(12)7(6)11;1-3-2/h6H,4-5H2,1-3H3;3H2,1-2H3.
What are the key properties of propane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
propane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione has a molecular weight of 210.32 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione is sourced from PubChem (CID 67827830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).