4-methoxy-1-propan-2-ylbicyclo[4.1.0]hept-4-ene-2,3-dione

C11H14O3 — CID 166446948

IUPAC4-methoxy-1-propan-2-ylbicyclo[4.1.0]hept-4-ene-2,3-dione
SMILESCOC1=CC2CC2(C(C)C)C(=O)C1=O
InChIInChI=1S/C11H14O3/c1-6(2)11-5-7(11)4-8(14-3)9(12)10(11)13/h4,6-7H,5H2,1-3H3
InChIKeyKLODBXGDOUTTMG-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.33
Rot. Bonds2

About 4-methoxy-1-propan-2-ylbicyclo[4.1.0]hept-4-ene-2,3-dione

4-methoxy-1-propan-2-ylbicyclo[4.1.0]hept-4-ene-2,3-dione (PubChem CID 166446948) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 4-methoxy-1-propan-2-ylbicyclo[4.1.0]hept-4-ene-2,3-dione.

Molecular Properties

Compound Name4-methoxy-1-propan-2-ylbicyclo[4.1.0]hept-4-ene-2,3-dione
PubChem CID166446948
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name4-methoxy-1-propan-2-ylbicyclo[4.1.0]hept-4-ene-2,3-dione
SMILESCOC1=CC2CC2(C(C)C)C(=O)C1=O
InChIInChI=1S/C11H14O3/c1-6(2)11-5-7(11)4-8(14-3)9(12)10(11)13/h4,6-7H,5H2,1-3H3
InChIKeyKLODBXGDOUTTMG-UHFFFAOYSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.33
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'}

Analyze 4-methoxy-1-propan-2-ylbicyclo[4.1.0]hept-4-ene-2,3-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

2-Methoxy-6-methylcyclohept-2-en-1-one
CID 123951964
2,3-dimethoxy-5-methyl-6-[1-methyl-2-[(E)-2,3,3-trimethylbut-1-enyl]cyclopropyl]cyclohexa-2,5-diene-1,4-dione
CID 144567834
4-Methoxy-2-propan-2-ylidenebicyclo[4.1.0]hept-3-en-5-one
CID 24972339
3-Methoxy-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
CID 85667250
3,4-dihydro-2H-pyran-6-yl-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 102648632
3,4-dihydro-2H-pyran-6-yl-(2,2-dimethylcyclopropyl)methanone
CID 107004073
4-Tert-butylspiro[7-oxabicyclo[4.1.0]hept-1(6)-ene-5,1'-cyclopropane]-2,3-dione
CID 121014261
2-Methoxy-4-propan-2-ylcyclohex-2-en-1-one
CID 130027239
4-Ethyl-2-methoxycyclohex-2-en-1-one
CID 165441106
5-Methoxyspiro[2.5]oct-4-en-6-one
CID 165441540
4-Tert-butyl-2-methoxycyclohex-2-en-1-one
CID 165844809

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-propan-2-ylbicyclo[4.1.0]hept-4-ene-2,3-dione?
The IUPAC name of 4-methoxy-1-propan-2-ylbicyclo[4.1.0]hept-4-ene-2,3-dione (CID 166446948) is 4-methoxy-1-propan-2-ylbicyclo[4.1.0]hept-4-ene-2,3-dione.
What is the SMILES notation for 4-methoxy-1-propan-2-ylbicyclo[4.1.0]hept-4-ene-2,3-dione?
The canonical SMILES for 4-methoxy-1-propan-2-ylbicyclo[4.1.0]hept-4-ene-2,3-dione is COC1=CC2CC2(C(C)C)C(=O)C1=O.
What is the InChIKey of 4-methoxy-1-propan-2-ylbicyclo[4.1.0]hept-4-ene-2,3-dione?
The InChIKey is KLODBXGDOUTTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-6(2)11-5-7(11)4-8(14-3)9(12)10(11)13/h4,6-7H,5H2,1-3H3.
What are the key properties of 4-methoxy-1-propan-2-ylbicyclo[4.1.0]hept-4-ene-2,3-dione?
4-methoxy-1-propan-2-ylbicyclo[4.1.0]hept-4-ene-2,3-dione has a molecular weight of 194.23 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-propan-2-ylbicyclo[4.1.0]hept-4-ene-2,3-dione is sourced from PubChem (CID 166446948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).