dimethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate

C14H20O4 — CID 11357202

IUPACdimethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate
SMILESC/C=C/C1CC(C(=O)OC)(C(=O)OC)C/C1=C\C
InChIInChI=1S/C14H20O4/c1-5-7-11-9-14(12(15)17-3,13(16)18-4)8-10(11)6-2/h5-7,11H,8-9H2,1-4H3/b7-5+,10-6+
InChIKeyNMQYKXZWILLIFH-YLNKAEQOSA-N
MW252.31 g/mol
LogP2.25
Rot. Bonds3

About dimethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate

dimethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate (PubChem CID 11357202) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is dimethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate
PubChem CID11357202
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namedimethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate
SMILESC/C=C/C1CC(C(=O)OC)(C(=O)OC)C/C1=C\C
InChIInChI=1S/C14H20O4/c1-5-7-11-9-14(12(15)17-3,13(16)18-4)8-10(11)6-2/h5-7,11H,8-9H2,1-4H3/b7-5+,10-6+
InChIKeyNMQYKXZWILLIFH-YLNKAEQOSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Diethyl 2-cyclopenten-1-ylmalonate
CID 96203
Diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10977178
1,1-Cyclopentanedicarboxylic acid, 3-methyl-4-methylene-, diethyl ester
CID 11053770
Diethyl 3-methylene-4-vinylcyclopentane-1,1-dicarboxylate
CID 11776993
Diethyl allyl-2-cyclopenten-1-ylmalonate
CID 15162980
Dimethyl bicyclo[3.1.0]hex-2-ene-6,6-dicarboxylate
CID 320841
Dimethyl 3-methylene-4-vinyl-1,1-cyclopentanedicarboxylate
CID 10537100
diethyl (3E)-3-ethylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 10890391
dimethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-(2-methylprop-2-enyl)propanedioate
CID 10978399
Dimethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11009242
diethyl (3E)-3-hexylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11023252
Dimethyl 3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate
CID 11298806

Frequently Asked Questions

What is the IUPAC name of dimethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate (CID 11357202) is dimethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate is C/C=C/C1CC(C(=O)OC)(C(=O)OC)C/C1=C\C.
What is the InChIKey of dimethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate?
The InChIKey is NMQYKXZWILLIFH-YLNKAEQOSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-7-11-9-14(12(15)17-3,13(16)18-4)8-10(11)6-2/h5-7,11H,8-9H2,1-4H3/b7-5+,10-6+.
What are the key properties of dimethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate?
dimethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 11357202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).