dimethyl (3E)-3-(2-acetyloxyethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate

C14H18O6 — CID 10826732

IUPACdimethyl (3E)-3-(2-acetyloxyethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C/C1=C\COC(C)=O
InChIInChI=1S/C14H18O6/c1-9-7-14(12(16)18-3,13(17)19-4)8-11(9)5-6-20-10(2)15/h5H,1,6-8H2,2-4H3/b11-5+
InChIKeyDTJLDLQTWOXDOB-VZUCSPMQSA-N
MW282.29 g/mol
LogP1.16
Rot. Bonds4

About dimethyl (3E)-3-(2-acetyloxyethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate

dimethyl (3E)-3-(2-acetyloxyethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate (PubChem CID 10826732) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is dimethyl (3E)-3-(2-acetyloxyethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3E)-3-(2-acetyloxyethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate
PubChem CID10826732
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namedimethyl (3E)-3-(2-acetyloxyethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C/C1=C\COC(C)=O
InChIInChI=1S/C14H18O6/c1-9-7-14(12(16)18-3,13(17)19-4)8-11(9)5-6-20-10(2)15/h5H,1,6-8H2,2-4H3/b11-5+
InChIKeyDTJLDLQTWOXDOB-VZUCSPMQSA-N
XLogP1.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10977178
Diethyl 3-prop-1-en-2-ylcyclopent-3-ene-1,1-dicarboxylate
CID 11184313
diethyl (3E)-3-ethylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 10890391
diethyl (3E)-3-hexylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11023252
Diethyl 3-(2-methylprop-1-enyl)cyclopent-3-ene-1,1-dicarboxylate
CID 11817979
Diethyl 4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
CID 14140229
diethyl 3-[(E)-2-methylhex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101198579
Diethyl 4-(2-methylprop-1-enyl)cyclohex-3-ene-1,1-dicarboxylate
CID 101198581
diethyl 3-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101198583
Diethyl 3-ethenylcyclopent-3-ene-1,1-dicarboxylate
CID 15827924
Diethyl 3-tert-butylcyclopent-3-ene-1,1-dicarboxylate
CID 10539847
diethyl 6-formyl-6-methyl-3,5-dihydro-1H-indene-2,2-dicarboxylate
CID 10757024

Frequently Asked Questions

What is the IUPAC name of dimethyl (3E)-3-(2-acetyloxyethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (3E)-3-(2-acetyloxyethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate (CID 10826732) is dimethyl (3E)-3-(2-acetyloxyethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3E)-3-(2-acetyloxyethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3E)-3-(2-acetyloxyethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)C/C1=C\COC(C)=O.
What is the InChIKey of dimethyl (3E)-3-(2-acetyloxyethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is DTJLDLQTWOXDOB-VZUCSPMQSA-N. The full InChI is InChI=1S/C14H18O6/c1-9-7-14(12(16)18-3,13(17)19-4)8-11(9)5-6-20-10(2)15/h5H,1,6-8H2,2-4H3/b11-5+.
What are the key properties of dimethyl (3E)-3-(2-acetyloxyethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate?
dimethyl (3E)-3-(2-acetyloxyethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 282.29 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3E)-3-(2-acetyloxyethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10826732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).