cis-methyl (1R,2R)-2-methyl-1-(3-methylbut-3-enyl)-5-oxocyclopentane-1-carboxylate

C13H20O3 — CID 138982934

IUPACcis-methyl (1R,2R)-2-methyl-1-(3-methylbut-3-enyl)-5-oxocyclopentane-1-carboxylate
SMILESC=C(C)CC[C@]1(C(=O)OC)C(=O)CC[C@H]1C
InChIInChI=1S/C13H20O3/c1-9(2)7-8-13(12(15)16-4)10(3)5-6-11(13)14/h10H,1,5-8H2,2-4H3/t10-,13-/m1/s1
InChIKeyZGLHARWFGKYZMQ-ZWNOBZJWSA-N
MW224.30 g/mol
LogP2.50
Rot. Bonds4

About cis-methyl (1R,2R)-2-methyl-1-(3-methylbut-3-enyl)-5-oxocyclopentane-1-carboxylate

cis-methyl (1R,2R)-2-methyl-1-(3-methylbut-3-enyl)-5-oxocyclopentane-1-carboxylate (PubChem CID 138982934) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is cis-methyl (1R,2R)-2-methyl-1-(3-methylbut-3-enyl)-5-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2R)-2-methyl-1-(3-methylbut-3-enyl)-5-oxocyclopentane-1-carboxylate
PubChem CID138982934
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namecis-methyl (1R,2R)-2-methyl-1-(3-methylbut-3-enyl)-5-oxocyclopentane-1-carboxylate
SMILESC=C(C)CC[C@]1(C(=O)OC)C(=O)CC[C@H]1C
InChIInChI=1S/C13H20O3/c1-9(2)7-8-13(12(15)16-4)10(3)5-6-11(13)14/h10H,1,5-8H2,2-4H3/t10-,13-/m1/s1
InChIKeyZGLHARWFGKYZMQ-ZWNOBZJWSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-methyl (1R,2R)-2-methyl-1-(3-methylbut-3-enyl)-5-oxocyclopentane-1-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

Methyl 7,7-dimethyl-3-methylidene-2-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 44396038
cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
methyl 2-[(1S,2S)-2-ethenyl-1-methyl-5-oxocyclopentyl]acetate
CID 15689885
methyl (1R,2R,5R)-2-methyl-5-propan-2-yl-1-prop-2-enylcyclopentane-1-carboxylate
CID 56595630
methyl 2-[(1R)-1,2-dimethyl-3-methylidenecyclopentyl]acetate
CID 162420347
methyl 2-[(1S)-1,2-dimethyl-3-methylidenecyclopentyl]acetate
CID 162420348
Methyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate
CID 10943095
trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate
CID 10492005
Ethyl 2-(1-methyl-2-methylidenecyclopentyl)propanoate
CID 129216334
Dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 10889491
dimethyl (2R)-2-ethenylcyclopentane-1,1-dicarboxylate
CID 11085103

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-2-methyl-1-(3-methylbut-3-enyl)-5-oxocyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2R)-2-methyl-1-(3-methylbut-3-enyl)-5-oxocyclopentane-1-carboxylate (CID 138982934) is cis-methyl (1R,2R)-2-methyl-1-(3-methylbut-3-enyl)-5-oxocyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2R)-2-methyl-1-(3-methylbut-3-enyl)-5-oxocyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2R)-2-methyl-1-(3-methylbut-3-enyl)-5-oxocyclopentane-1-carboxylate is C=C(C)CC[C@]1(C(=O)OC)C(=O)CC[C@H]1C.
What is the InChIKey of cis-methyl (1R,2R)-2-methyl-1-(3-methylbut-3-enyl)-5-oxocyclopentane-1-carboxylate?
The InChIKey is ZGLHARWFGKYZMQ-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H20O3/c1-9(2)7-8-13(12(15)16-4)10(3)5-6-11(13)14/h10H,1,5-8H2,2-4H3/t10-,13-/m1/s1.
What are the key properties of cis-methyl (1R,2R)-2-methyl-1-(3-methylbut-3-enyl)-5-oxocyclopentane-1-carboxylate?
cis-methyl (1R,2R)-2-methyl-1-(3-methylbut-3-enyl)-5-oxocyclopentane-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2R)-2-methyl-1-(3-methylbut-3-enyl)-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 138982934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).