2-[(2E)-2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)ethyl]-2-methylcyclopentane-1,3-dione

C17H18O3 — CID 11747642

IUPAC2-[(2E)-2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)ethyl]-2-methylcyclopentane-1,3-dione
SMILESCOc1ccc2c(c1)C/C2=C\CC1(C)C(=O)CCC1=O
InChIInChI=1S/C17H18O3/c1-17(15(18)5-6-16(17)19)8-7-11-9-12-10-13(20-2)3-4-14(11)12/h3-4,7,10H,5-6,8-9H2,1-2H3/b11-7+
InChIKeyMMLJNBSVQJVBTJ-YRNVUSSQSA-N
MW270.33 g/mol
LogP2.96
Rot. Bonds3

About 2-[(2E)-2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)ethyl]-2-methylcyclopentane-1,3-dione

2-[(2E)-2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)ethyl]-2-methylcyclopentane-1,3-dione (PubChem CID 11747642) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[(2E)-2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)ethyl]-2-methylcyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[(2E)-2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)ethyl]-2-methylcyclopentane-1,3-dione
PubChem CID11747642
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name2-[(2E)-2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)ethyl]-2-methylcyclopentane-1,3-dione
SMILESCOc1ccc2c(c1)C/C2=C\CC1(C)C(=O)CCC1=O
InChIInChI=1S/C17H18O3/c1-17(15(18)5-6-16(17)19)8-7-11-9-12-10-13(20-2)3-4-14(11)12/h3-4,7,10H,5-6,8-9H2,1-2H3/b11-7+
InChIKeyMMLJNBSVQJVBTJ-YRNVUSSQSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[(2E)-2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)ethyl]-2-methylcyclopentane-1,3-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-[(2E)-2-(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)ethyl]-2-methylcyclopentane-1,3-dione
CID 6526899
2-[2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-2-propan-2-ylcyclopentane-1,3-dione
CID 165340548
2-[(2E)-2-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]ethyl]-2-methylcyclohexane-1,3-dione
CID 27235123
3,6-dimethoxy-10H-anthracen-9-one
CID 142018270
2-[(3,5-dimethoxyphenyl)methylidene]-5-methoxy-3H-inden-1-one
CID 54264295
(2E)-2-[(4-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one
CID 58855563
sodium (Z)-(5-methoxy-3-oxo-1H-inden-2-ylidene)methanolate
CID 75356207
(2E)-2-(5-methoxy-2,3-dihydroinden-1-ylidene)-N,N-dimethylethanamine
CID 176832118
[(1S,2S)-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-2-methyl-3-oxocyclopentyl] 4-nitrobenzoate
CID 129440503
5-methoxy-2,2-dimethyl-3H-inden-1-one
CID 10330158
2-(5-methoxy-2,3-dihydroinden-1-ylidene)ethyl acetate
CID 174994017
2-[(3-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one
CID 175387441

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)ethyl]-2-methylcyclopentane-1,3-dione?
The IUPAC name of 2-[(2E)-2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)ethyl]-2-methylcyclopentane-1,3-dione (CID 11747642) is 2-[(2E)-2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)ethyl]-2-methylcyclopentane-1,3-dione.
What is the SMILES notation for 2-[(2E)-2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)ethyl]-2-methylcyclopentane-1,3-dione?
The canonical SMILES for 2-[(2E)-2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)ethyl]-2-methylcyclopentane-1,3-dione is COc1ccc2c(c1)C/C2=C\CC1(C)C(=O)CCC1=O.
What is the InChIKey of 2-[(2E)-2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)ethyl]-2-methylcyclopentane-1,3-dione?
The InChIKey is MMLJNBSVQJVBTJ-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H18O3/c1-17(15(18)5-6-16(17)19)8-7-11-9-12-10-13(20-2)3-4-14(11)12/h3-4,7,10H,5-6,8-9H2,1-2H3/b11-7+.
What are the key properties of 2-[(2E)-2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)ethyl]-2-methylcyclopentane-1,3-dione?
2-[(2E)-2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)ethyl]-2-methylcyclopentane-1,3-dione has a molecular weight of 270.33 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)ethyl]-2-methylcyclopentane-1,3-dione is sourced from PubChem (CID 11747642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).