1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione

C11H14O3 — CID 13087895

IUPAC1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione
SMILESCC12CCC(C(=O)C(=O)C1=O)C2(C)C
InChIInChI=1S/C11H14O3/c1-10(2)6-4-5-11(10,3)9(14)8(13)7(6)12/h6H,4-5H2,1-3H3
InChIKeyDMAOUYHYTFBSNM-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.15
Rot. Bonds

About 1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione

1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione (PubChem CID 13087895) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione.

Molecular Properties

Compound Name1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione
PubChem CID13087895
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione
SMILESCC12CCC(C(=O)C(=O)C1=O)C2(C)C
InChIInChI=1S/C11H14O3/c1-10(2)6-4-5-11(10,3)9(14)8(13)7(6)12/h6H,4-5H2,1-3H3
InChIKeyDMAOUYHYTFBSNM-UHFFFAOYSA-N
XLogP1.15
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione?
The IUPAC name of 1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione (CID 13087895) is 1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione.
What is the SMILES notation for 1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione?
The canonical SMILES for 1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione is CC12CCC(C(=O)C(=O)C1=O)C2(C)C.
What is the InChIKey of 1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione?
The InChIKey is DMAOUYHYTFBSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-10(2)6-4-5-11(10,3)9(14)8(13)7(6)12/h6H,4-5H2,1-3H3.
What are the key properties of 1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione?
1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione has a molecular weight of 194.23 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione is sourced from PubChem (CID 13087895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).