diethyl 4-propan-2-ylidenecyclopentane-1,2-dicarboxylate

C14H22O4 — CID 572438

IUPACdiethyl 4-propan-2-ylidenecyclopentane-1,2-dicarboxylate
SMILESCCOC(=O)C1CC(=C(C)C)CC1C(=O)OCC
InChIInChI=1S/C14H22O4/c1-5-17-13(15)11-7-10(9(3)4)8-12(11)14(16)18-6-2/h11-12H,5-8H2,1-4H3
InChIKeyPSPRKCKWHPVJLN-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.48
Rot. Bonds4

About diethyl 4-propan-2-ylidenecyclopentane-1,2-dicarboxylate

diethyl 4-propan-2-ylidenecyclopentane-1,2-dicarboxylate (PubChem CID 572438) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is diethyl 4-propan-2-ylidenecyclopentane-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-propan-2-ylidenecyclopentane-1,2-dicarboxylate
PubChem CID572438
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namediethyl 4-propan-2-ylidenecyclopentane-1,2-dicarboxylate
SMILESCCOC(=O)C1CC(=C(C)C)CC1C(=O)OCC
InChIInChI=1S/C14H22O4/c1-5-17-13(15)11-7-10(9(3)4)8-12(11)14(16)18-6-2/h11-12H,5-8H2,1-4H3
InChIKeyPSPRKCKWHPVJLN-UHFFFAOYSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Diethyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 250483
diethyl (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 10955607
Ethyl (2R)-2-methyl-5-(propan-2-ylidene)cyclopentane-1-carboxylate
CID 11830361
diethyl (1S,2S)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 12061109
Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, dibutyl ester
CID 249582
diethyl (1R,2R)-4-methylidenecyclopentane-1,2-dicarboxylate
CID 929224
trans-ethyl (1R,2S)-4-(difluoromethylidene)-2-(ethoxymethyl)cyclopentane-1-carboxylate
CID 163602665
3-O-ethyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 250473
dimethyl (1R,2R)-4,5-dimethyl-4-cyclohexene-1,2-dicarboxylate
CID 2767837
Diethyl 4-methyl-3-cyclopentene-1,2-dicarboxylate
CID 533784
Diethyl 4-methylenecyclopentane-1,2-dicarboxylate
CID 556160
Bicyclo[2.2.1]hept-2-ene-5,6-dicarboxylic acid, 2-methyl-, diethyl ester
CID 556803

Frequently Asked Questions

What is the IUPAC name of diethyl 4-propan-2-ylidenecyclopentane-1,2-dicarboxylate?
The IUPAC name of diethyl 4-propan-2-ylidenecyclopentane-1,2-dicarboxylate (CID 572438) is diethyl 4-propan-2-ylidenecyclopentane-1,2-dicarboxylate.
What is the SMILES notation for diethyl 4-propan-2-ylidenecyclopentane-1,2-dicarboxylate?
The canonical SMILES for diethyl 4-propan-2-ylidenecyclopentane-1,2-dicarboxylate is CCOC(=O)C1CC(=C(C)C)CC1C(=O)OCC.
What is the InChIKey of diethyl 4-propan-2-ylidenecyclopentane-1,2-dicarboxylate?
The InChIKey is PSPRKCKWHPVJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-17-13(15)11-7-10(9(3)4)8-12(11)14(16)18-6-2/h11-12H,5-8H2,1-4H3.
What are the key properties of diethyl 4-propan-2-ylidenecyclopentane-1,2-dicarboxylate?
diethyl 4-propan-2-ylidenecyclopentane-1,2-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 4-propan-2-ylidenecyclopentane-1,2-dicarboxylate is sourced from PubChem (CID 572438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).