1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

C10H12O3 — CID 58150492

IUPAC1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=C(C)C(=O)C2(C)OC2(C)C1=O
InChIInChI=1S/C10H12O3/c1-5-6(2)8(12)10(4)9(3,13-10)7(5)11/h1-4H3
InChIKeyZJFPZEVVLWUSQU-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.02
Rot. Bonds

About 1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 58150492) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID58150492
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=C(C)C(=O)C2(C)OC2(C)C1=O
InChIInChI=1S/C10H12O3/c1-5-6(2)8(12)10(4)9(3,13-10)7(5)11/h1-4H3
InChIKeyZJFPZEVVLWUSQU-UHFFFAOYSA-N
XLogP1.02
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of 1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 58150492) is 1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for 1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for 1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is CC1=C(C)C(=O)C2(C)OC2(C)C1=O.
What is the InChIKey of 1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is ZJFPZEVVLWUSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-5-6(2)8(12)10(4)9(3,13-10)7(5)11/h1-4H3.
What are the key properties of 1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 180.20 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 58150492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).