diethyl 2-(1-prop-2-enylcyclopropyl)propanedioate

C13H20O4 — CID 67259552

IUPACdiethyl 2-(1-prop-2-enylcyclopropyl)propanedioate
SMILESC=CCC1(C(C(=O)OCC)C(=O)OCC)CC1
InChIInChI=1S/C13H20O4/c1-4-7-13(8-9-13)10(11(14)16-5-2)12(15)17-6-3/h4,10H,1,5-9H2,2-3H3
InChIKeyHQAKJFUQJSGPNW-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.09
Rot. Bonds7

About diethyl 2-(1-prop-2-enylcyclopropyl)propanedioate

diethyl 2-(1-prop-2-enylcyclopropyl)propanedioate (PubChem CID 67259552) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is diethyl 2-(1-prop-2-enylcyclopropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-prop-2-enylcyclopropyl)propanedioate
PubChem CID67259552
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namediethyl 2-(1-prop-2-enylcyclopropyl)propanedioate
SMILESC=CCC1(C(C(=O)OCC)C(=O)OCC)CC1
InChIInChI=1S/C13H20O4/c1-4-7-13(8-9-13)10(11(14)16-5-2)12(15)17-6-3/h4,10H,1,5-9H2,2-3H3
InChIKeyHQAKJFUQJSGPNW-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-prop-2-enylcyclopropyl)propanedioate?
The IUPAC name of diethyl 2-(1-prop-2-enylcyclopropyl)propanedioate (CID 67259552) is diethyl 2-(1-prop-2-enylcyclopropyl)propanedioate.
What is the SMILES notation for diethyl 2-(1-prop-2-enylcyclopropyl)propanedioate?
The canonical SMILES for diethyl 2-(1-prop-2-enylcyclopropyl)propanedioate is C=CCC1(C(C(=O)OCC)C(=O)OCC)CC1.
What is the InChIKey of diethyl 2-(1-prop-2-enylcyclopropyl)propanedioate?
The InChIKey is HQAKJFUQJSGPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-7-13(8-9-13)10(11(14)16-5-2)12(15)17-6-3/h4,10H,1,5-9H2,2-3H3.
What are the key properties of diethyl 2-(1-prop-2-enylcyclopropyl)propanedioate?
diethyl 2-(1-prop-2-enylcyclopropyl)propanedioate has a molecular weight of 240.30 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-prop-2-enylcyclopropyl)propanedioate is sourced from PubChem (CID 67259552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).