ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate

C12H16O3 — CID 15358060

IUPACethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate
SMILESC=C1CC[C@@H]2CCC(=O)[C@]12C(=O)OCC
InChIInChI=1S/C12H16O3/c1-3-15-11(14)12-8(2)4-5-9(12)6-7-10(12)13/h9H,2-7H2,1H3/t9-,12+/m1/s1
InChIKeyZVAINEXIGUWIQJ-SKDRFNHKSA-N
MW208.26 g/mol
LogP1.87
Rot. Bonds2

About ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate

ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate (PubChem CID 15358060) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate
PubChem CID15358060
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate
SMILESC=C1CC[C@@H]2CCC(=O)[C@]12C(=O)OCC
InChIInChI=1S/C12H16O3/c1-3-15-11(14)12-8(2)4-5-9(12)6-7-10(12)13/h9H,2-7H2,1H3/t9-,12+/m1/s1
InChIKeyZVAINEXIGUWIQJ-SKDRFNHKSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.87
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 ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate with MolForge

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Related Compounds

ethyl (3aS,8aS)-8-formyl-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate
CID 46176583
methyl (3aR,8aR)-4-methylidene-3-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate
CID 101410562
methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 15358062
trans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate
CID 130891027
ethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate
CID 103574643
cis-ethyl (1R,2R)-2-methyl-5-oxo-1-(2-oxoethyl)cyclopentane-1-carboxylate
CID 134967196
ethyl 8-methyltricyclo[3.2.1.03,8]octane-3-carboxylate
CID 143508275
cis-ethyl (1S,2R)-2-ethyl-1-methyl-6-oxocyclohexane-1-carboxylate
CID 10330815
diethyl 2-oxobicyclo[3.1.0]hexane-6,6-dicarboxylate
CID 14321571
diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate
CID 2825180
ethyl (E)-3-[(3aS,6aS)-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]prop-2-enoate
CID 11322007
diethyl 1,2-dimethyl-4-methylidenepyrrolidine-3,3-dicarboxylate
CID 15429881

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate?
The IUPAC name of ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate (CID 15358060) is ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate.
What is the SMILES notation for ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate?
The canonical SMILES for ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate is C=C1CC[C@@H]2CCC(=O)[C@]12C(=O)OCC.
What is the InChIKey of ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate?
The InChIKey is ZVAINEXIGUWIQJ-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-15-11(14)12-8(2)4-5-9(12)6-7-10(12)13/h9H,2-7H2,1H3/t9-,12+/m1/s1.
What are the key properties of ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate?
ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate is sourced from PubChem (CID 15358060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).