diethyl 2-(cyclopent-3-en-1-ylmethyl)propanedioate

C13H20O4 — CID 166520067

IUPACdiethyl 2-(cyclopent-3-en-1-ylmethyl)propanedioate
SMILESCCOC(=O)C(CC1CC=CC1)C(=O)OCC
InChIInChI=1S/C13H20O4/c1-3-16-12(14)11(13(15)17-4-2)9-10-7-5-6-8-10/h5-6,10-11H,3-4,7-9H2,1-2H3
InChIKeyONTSIXRTTMSVLO-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.09
Rot. Bonds6

About diethyl 2-(cyclopent-3-en-1-ylmethyl)propanedioate

diethyl 2-(cyclopent-3-en-1-ylmethyl)propanedioate (PubChem CID 166520067) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is diethyl 2-(cyclopent-3-en-1-ylmethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(cyclopent-3-en-1-ylmethyl)propanedioate
PubChem CID166520067
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namediethyl 2-(cyclopent-3-en-1-ylmethyl)propanedioate
SMILESCCOC(=O)C(CC1CC=CC1)C(=O)OCC
InChIInChI=1S/C13H20O4/c1-3-16-12(14)11(13(15)17-4-2)9-10-7-5-6-8-10/h5-6,10-11H,3-4,7-9H2,1-2H3
InChIKeyONTSIXRTTMSVLO-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.09
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

2-Cyclopentene-1-acetic acid, ethyl ester
CID 10877336
Diethyl 2-cyclopenten-1-ylmalonate
CID 96203
2-Cyclopentene-1-acetic acid, 2-ethylbutyl ester
CID 21149847
Diethyl (1-methylbutyl)allylmalonate
CID 95451
Diethyl 2-(3-butenyl)malonate
CID 594682
2-Cyclopentene-1-acetic acid, alpha-2-propen-1-yl-, ethyl ester
CID 21149607
Diethyl 2-pent-4-enylpropanedioate
CID 361718
Methyl cyclopent-2-ene-1-acetate
CID 89261
(Z)-3-Hexenyl 2-oxocyclopentanecarboxylate
CID 11321772
Ethyl 3,7-dimethyloct-6-enoate
CID 549715
Diethyl 2-(3-methylbut-3-enyl)propanedioate
CID 10751827
Dimethyl 2-(2-cyclohexen-1-yl)malonate
CID 10889207

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(cyclopent-3-en-1-ylmethyl)propanedioate?
The IUPAC name of diethyl 2-(cyclopent-3-en-1-ylmethyl)propanedioate (CID 166520067) is diethyl 2-(cyclopent-3-en-1-ylmethyl)propanedioate.
What is the SMILES notation for diethyl 2-(cyclopent-3-en-1-ylmethyl)propanedioate?
The canonical SMILES for diethyl 2-(cyclopent-3-en-1-ylmethyl)propanedioate is CCOC(=O)C(CC1CC=CC1)C(=O)OCC.
What is the InChIKey of diethyl 2-(cyclopent-3-en-1-ylmethyl)propanedioate?
The InChIKey is ONTSIXRTTMSVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-16-12(14)11(13(15)17-4-2)9-10-7-5-6-8-10/h5-6,10-11H,3-4,7-9H2,1-2H3.
What are the key properties of diethyl 2-(cyclopent-3-en-1-ylmethyl)propanedioate?
diethyl 2-(cyclopent-3-en-1-ylmethyl)propanedioate has a molecular weight of 240.30 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(cyclopent-3-en-1-ylmethyl)propanedioate is sourced from PubChem (CID 166520067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).