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

C12H18O3 — CID 143772016

IUPACethane;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC.CC1=C(C)C(=O)C2(C)OC2(C)C1=O
InChIInChI=1S/C10H12O3.C2H6/c1-5-6(2)8(12)10(4)9(3,13-10)7(5)11;1-2/h1-4H3;1-2H3
InChIKeyFJSXUVVHGYHWQF-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.05
Rot. Bonds

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

ethane;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 143772016) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethane;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Nameethane;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID143772016
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethane;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC.CC1=C(C)C(=O)C2(C)OC2(C)C1=O
InChIInChI=1S/C10H12O3.C2H6/c1-5-6(2)8(12)10(4)9(3,13-10)7(5)11;1-2/h1-4H3;1-2H3
InChIKeyFJSXUVVHGYHWQF-UHFFFAOYSA-N
XLogP2.05
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione with MolForge

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

Launch Full Analysis

Related Compounds

1,3,6-Trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 122384664
1,3,4-Trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 130027624
1,3,4,6-Tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 58150492
1,3,6-trimethyl-4-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 88637592
(1S,6S)-1,3,6-trimethyl-4-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 88658520
1,3,4-Trimethyl-6-(3-methylbutyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 89060779
2-Deuterio-2-methylpropanenitrile;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 160975170
1,3,6-trimethyl-4-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 173406084
1,3,4-trimethyl-6-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 101697671
(1R,6S)-1,3,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 124705470
(1S,6S)-1,3,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 124705471
(1R,6R)-1,3,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 124705475

Frequently Asked Questions

What is the IUPAC name of ethane;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of ethane;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 143772016) is ethane;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for ethane;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for ethane;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is CC.CC1=C(C)C(=O)C2(C)OC2(C)C1=O.
What is the InChIKey of ethane;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is FJSXUVVHGYHWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3.C2H6/c1-5-6(2)8(12)10(4)9(3,13-10)7(5)11;1-2/h1-4H3;1-2H3.
What are the key properties of ethane;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
ethane;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 210.27 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 143772016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).