ethyl 1-acetyl-2,5-dimethylidenecyclopentane-1-carboxylate

C12H16O3 — CID 101472926

IUPACethyl 1-acetyl-2,5-dimethylidenecyclopentane-1-carboxylate
SMILESC=C1CCC(=C)C1(C(C)=O)C(=O)OCC
InChIInChI=1S/C12H16O3/c1-5-15-11(14)12(10(4)13)8(2)6-7-9(12)3/h2-3,5-7H2,1,4H3
InChIKeyDXEHIBTXMRVJIW-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.03
Rot. Bonds3

About ethyl 1-acetyl-2,5-dimethylidenecyclopentane-1-carboxylate

ethyl 1-acetyl-2,5-dimethylidenecyclopentane-1-carboxylate (PubChem CID 101472926) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl 1-acetyl-2,5-dimethylidenecyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-2,5-dimethylidenecyclopentane-1-carboxylate
PubChem CID101472926
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethyl 1-acetyl-2,5-dimethylidenecyclopentane-1-carboxylate
SMILESC=C1CCC(=C)C1(C(C)=O)C(=O)OCC
InChIInChI=1S/C12H16O3/c1-5-15-11(14)12(10(4)13)8(2)6-7-9(12)3/h2-3,5-7H2,1,4H3
InChIKeyDXEHIBTXMRVJIW-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.03
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'}

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Related Compounds

Methyl 1-allyl-2-oxocyclopentane-1-carboxylate
CID 10081040
2-Carbethoxy-2-allylcyclopentanone
CID 10910452
1,1-Cyclopentanedicarboxylic acid, 3-methyl-4-methylene-, diethyl ester
CID 11053770
cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
1,1-Cyclopentanedicarboxylic acid, 3,4-bis(methylene)-, diethyl ester
CID 11075489
1,1-Cyclopentanedicarboxylic acid, 2-methylene-, diethyl ester
CID 11806372
ethyl 1-[(E)-hept-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 14168350
Ethyl 1-acetyl-2-methylidenecyclobutane-1-carboxylate
CID 139257233
Diethyl allyl(3-methyl-3-butenyl)malonate
CID 10516051
1,1-Cyclopentanedicarboxylic acid, 3-methylene-, diethyl ester
CID 10889598
Methyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate
CID 10943095
Ethyl 1-but-3-enyl-2-oxocyclopentane-1-carboxylate
CID 11218061

Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-2,5-dimethylidenecyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-acetyl-2,5-dimethylidenecyclopentane-1-carboxylate (CID 101472926) is ethyl 1-acetyl-2,5-dimethylidenecyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-2,5-dimethylidenecyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-acetyl-2,5-dimethylidenecyclopentane-1-carboxylate is C=C1CCC(=C)C1(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 1-acetyl-2,5-dimethylidenecyclopentane-1-carboxylate?
The InChIKey is DXEHIBTXMRVJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-5-15-11(14)12(10(4)13)8(2)6-7-9(12)3/h2-3,5-7H2,1,4H3.
What are the key properties of ethyl 1-acetyl-2,5-dimethylidenecyclopentane-1-carboxylate?
ethyl 1-acetyl-2,5-dimethylidenecyclopentane-1-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-2,5-dimethylidenecyclopentane-1-carboxylate is sourced from PubChem (CID 101472926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).