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

C17H26O4 — CID 162219278

IUPAC7,7-dimethyl-2,3-dioxabicyclo[2.2.1]heptane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC1(C)C2CCC1OO2.CC12CCC(C(=O)C1=O)C2(C)C
InChIInChI=1S/C10H14O2.C7H12O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11;1-7(2)5-3-4-6(7)9-8-5/h6H,4-5H2,1-3H3;5-6H,3-4H2,1-2H3
InChIKeyZTXBDSXWPCEHRE-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.09
Rot. Bonds

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

7,7-dimethyl-2,3-dioxabicyclo[2.2.1]heptane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione (PubChem CID 162219278) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 7,7-dimethyl-2,3-dioxabicyclo[2.2.1]heptane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione.

Molecular Properties

Compound Name7,7-dimethyl-2,3-dioxabicyclo[2.2.1]heptane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
PubChem CID162219278
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name7,7-dimethyl-2,3-dioxabicyclo[2.2.1]heptane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC1(C)C2CCC1OO2.CC12CCC(C(=O)C1=O)C2(C)C
InChIInChI=1S/C10H14O2.C7H12O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11;1-7(2)5-3-4-6(7)9-8-5/h6H,4-5H2,1-3H3;5-6H,3-4H2,1-2H3
InChIKeyZTXBDSXWPCEHRE-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2,3-dioxabicyclo[2.2.1]heptane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The IUPAC name of 7,7-dimethyl-2,3-dioxabicyclo[2.2.1]heptane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione (CID 162219278) is 7,7-dimethyl-2,3-dioxabicyclo[2.2.1]heptane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione.
What is the SMILES notation for 7,7-dimethyl-2,3-dioxabicyclo[2.2.1]heptane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The canonical SMILES for 7,7-dimethyl-2,3-dioxabicyclo[2.2.1]heptane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione is CC1(C)C2CCC1OO2.CC12CCC(C(=O)C1=O)C2(C)C.
What is the InChIKey of 7,7-dimethyl-2,3-dioxabicyclo[2.2.1]heptane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The InChIKey is ZTXBDSXWPCEHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2.C7H12O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11;1-7(2)5-3-4-6(7)9-8-5/h6H,4-5H2,1-3H3;5-6H,3-4H2,1-2H3.
What are the key properties of 7,7-dimethyl-2,3-dioxabicyclo[2.2.1]heptane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
7,7-dimethyl-2,3-dioxabicyclo[2.2.1]heptane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione has a molecular weight of 294.39 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2,3-dioxabicyclo[2.2.1]heptane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione is sourced from PubChem (CID 162219278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).