diethyl (3E)-3-ethylidene-4-methylcyclopentane-1,1-dicarboxylate

C14H22O4 — CID 101121416

IUPACdiethyl (3E)-3-ethylidene-4-methylcyclopentane-1,1-dicarboxylate
SMILESC/C=C1\CC(C(=O)OCC)(C(=O)OCC)CC1C
InChIInChI=1S/C14H22O4/c1-5-11-9-14(8-10(11)4,12(15)17-6-2)13(16)18-7-3/h5,10H,6-9H2,1-4H3/b11-5+
InChIKeyNCMFUAHCZNFZJC-VZUCSPMQSA-N
MW254.33 g/mol
LogP2.48
Rot. Bonds4

About diethyl (3E)-3-ethylidene-4-methylcyclopentane-1,1-dicarboxylate

diethyl (3E)-3-ethylidene-4-methylcyclopentane-1,1-dicarboxylate (PubChem CID 101121416) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is diethyl (3E)-3-ethylidene-4-methylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3E)-3-ethylidene-4-methylcyclopentane-1,1-dicarboxylate
PubChem CID101121416
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namediethyl (3E)-3-ethylidene-4-methylcyclopentane-1,1-dicarboxylate
SMILESC/C=C1\CC(C(=O)OCC)(C(=O)OCC)CC1C
InChIInChI=1S/C14H22O4/c1-5-11-9-14(8-10(11)4,12(15)17-6-2)13(16)18-7-3/h5,10H,6-9H2,1-4H3/b11-5+
InChIKeyNCMFUAHCZNFZJC-VZUCSPMQSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.48
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
3-Cyclopentene-1-acetic acid, 2,2,3-trimethyl-, ethyl ester
CID 21156141
Diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10977178
1,1-Cyclopentanedicarboxylic acid, 3-methyl-4-methylene-, diethyl ester
CID 11053770
Diethyl 3-prop-1-en-2-ylcyclopent-3-ene-1,1-dicarboxylate
CID 11184313
Diethyl 3-methylene-4-vinylcyclopentane-1,1-dicarboxylate
CID 11776993
Diethyl cyclohept-3-ene-1,1-dicarboxylate
CID 86183831
Diethyl allyl-2-cyclopenten-1-ylmalonate
CID 15162980
Dimethyl 3-methylene-4-vinyl-1,1-cyclopentanedicarboxylate
CID 10537100
diethyl (3E)-3-ethylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 10890391
diethyl 2-[(E)-hex-4-enyl]propanedioate
CID 10933666
Dimethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11009242

Frequently Asked Questions

What is the IUPAC name of diethyl (3E)-3-ethylidene-4-methylcyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (3E)-3-ethylidene-4-methylcyclopentane-1,1-dicarboxylate (CID 101121416) is diethyl (3E)-3-ethylidene-4-methylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3E)-3-ethylidene-4-methylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (3E)-3-ethylidene-4-methylcyclopentane-1,1-dicarboxylate is C/C=C1\CC(C(=O)OCC)(C(=O)OCC)CC1C.
What is the InChIKey of diethyl (3E)-3-ethylidene-4-methylcyclopentane-1,1-dicarboxylate?
The InChIKey is NCMFUAHCZNFZJC-VZUCSPMQSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-11-9-14(8-10(11)4,12(15)17-6-2)13(16)18-7-3/h5,10H,6-9H2,1-4H3/b11-5+.
What are the key properties of diethyl (3E)-3-ethylidene-4-methylcyclopentane-1,1-dicarboxylate?
diethyl (3E)-3-ethylidene-4-methylcyclopentane-1,1-dicarboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3E)-3-ethylidene-4-methylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 101121416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).