(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 1,3-dimethyl-4-(2-methylprop-1-enyl)bicyclo[1.1.0]butane-2-carboxylate

C20H26O3 — CID 54034742

IUPAC(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 1,3-dimethyl-4-(2-methylprop-1-enyl)bicyclo[1.1.0]butane-2-carboxylate
SMILESC=CCC1=C(C)C(OC(=O)C2C3(C)C(C=C(C)C)C23C)CC1=O
InChIInChI=1S/C20H26O3/c1-7-8-13-12(4)15(10-14(13)21)23-18(22)17-19(5)16(9-11(2)3)20(17,19)6/h7,9,15-17H,1,8,10H2,2-6H3
InChIKeyLICRVPBERLBUSL-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.00
Rot. Bonds5

About (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 1,3-dimethyl-4-(2-methylprop-1-enyl)bicyclo[1.1.0]butane-2-carboxylate

(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 1,3-dimethyl-4-(2-methylprop-1-enyl)bicyclo[1.1.0]butane-2-carboxylate (PubChem CID 54034742) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 1,3-dimethyl-4-(2-methylprop-1-enyl)bicyclo[1.1.0]butane-2-carboxylate.

Molecular Properties

Compound Name(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 1,3-dimethyl-4-(2-methylprop-1-enyl)bicyclo[1.1.0]butane-2-carboxylate
PubChem CID54034742
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 1,3-dimethyl-4-(2-methylprop-1-enyl)bicyclo[1.1.0]butane-2-carboxylate
SMILESC=CCC1=C(C)C(OC(=O)C2C3(C)C(C=C(C)C)C23C)CC1=O
InChIInChI=1S/C20H26O3/c1-7-8-13-12(4)15(10-14(13)21)23-18(22)17-19(5)16(9-11(2)3)20(17,19)6/h7,9,15-17H,1,8,10H2,2-6H3
InChIKeyLICRVPBERLBUSL-UHFFFAOYSA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 1,3-dimethyl-4-(2-methylprop-1-enyl)bicyclo[1.1.0]butane-2-carboxylate 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

[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R)-2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 12849420
trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(E)-but-2-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 98957959
[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 5371264
trans-(1S,3S)-2,2-dimethyl-1-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 68957243
trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(Z)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 139904625
[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 53389368
[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-[(1E)-2-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate
CID 102518357
(E)-3-[2,2-dimethyl-3-[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl]oxycarbonylcyclopropyl]-2-methylprop-2-enoic acid
CID 102518358
(2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 3-(2-acetyloxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 162989381
bis((2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate);(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 87497399
[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enoate
CID 6442752
butan-2-amine;methyl N-(4-aminophenyl)sulfonylcarbamate;(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 90027964

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 1,3-dimethyl-4-(2-methylprop-1-enyl)bicyclo[1.1.0]butane-2-carboxylate?
The IUPAC name of (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 1,3-dimethyl-4-(2-methylprop-1-enyl)bicyclo[1.1.0]butane-2-carboxylate (CID 54034742) is (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 1,3-dimethyl-4-(2-methylprop-1-enyl)bicyclo[1.1.0]butane-2-carboxylate.
What is the SMILES notation for (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 1,3-dimethyl-4-(2-methylprop-1-enyl)bicyclo[1.1.0]butane-2-carboxylate?
The canonical SMILES for (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 1,3-dimethyl-4-(2-methylprop-1-enyl)bicyclo[1.1.0]butane-2-carboxylate is C=CCC1=C(C)C(OC(=O)C2C3(C)C(C=C(C)C)C23C)CC1=O.
What is the InChIKey of (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 1,3-dimethyl-4-(2-methylprop-1-enyl)bicyclo[1.1.0]butane-2-carboxylate?
The InChIKey is LICRVPBERLBUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/c1-7-8-13-12(4)15(10-14(13)21)23-18(22)17-19(5)16(9-11(2)3)20(17,19)6/h7,9,15-17H,1,8,10H2,2-6H3.
What are the key properties of (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 1,3-dimethyl-4-(2-methylprop-1-enyl)bicyclo[1.1.0]butane-2-carboxylate?
(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 1,3-dimethyl-4-(2-methylprop-1-enyl)bicyclo[1.1.0]butane-2-carboxylate has a molecular weight of 314.43 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 1,3-dimethyl-4-(2-methylprop-1-enyl)bicyclo[1.1.0]butane-2-carboxylate is sourced from PubChem (CID 54034742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).