diethyl 2-propan-2-yl-2-prop-2-enylpropanedioate

C13H22O4 — CID 13010734

IUPACdiethyl 2-propan-2-yl-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OCC)(C(=O)OCC)C(C)C
InChIInChI=1S/C13H22O4/c1-6-9-13(10(4)5,11(14)16-7-2)12(15)17-8-3/h6,10H,1,7-9H2,2-5H3
InChIKeyQGNLWDKSPVNFGI-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.33
Rot. Bonds7

About diethyl 2-propan-2-yl-2-prop-2-enylpropanedioate

diethyl 2-propan-2-yl-2-prop-2-enylpropanedioate (PubChem CID 13010734) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is diethyl 2-propan-2-yl-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-propan-2-yl-2-prop-2-enylpropanedioate
PubChem CID13010734
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namediethyl 2-propan-2-yl-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OCC)(C(=O)OCC)C(C)C
InChIInChI=1S/C13H22O4/c1-6-9-13(10(4)5,11(14)16-7-2)12(15)17-8-3/h6,10H,1,7-9H2,2-5H3
InChIKeyQGNLWDKSPVNFGI-UHFFFAOYSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.33
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-propan-2-yl-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-propan-2-yl-2-prop-2-enylpropanedioate (CID 13010734) is diethyl 2-propan-2-yl-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-propan-2-yl-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-propan-2-yl-2-prop-2-enylpropanedioate is C=CCC(C(=O)OCC)(C(=O)OCC)C(C)C.
What is the InChIKey of diethyl 2-propan-2-yl-2-prop-2-enylpropanedioate?
The InChIKey is QGNLWDKSPVNFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-6-9-13(10(4)5,11(14)16-7-2)12(15)17-8-3/h6,10H,1,7-9H2,2-5H3.
What are the key properties of diethyl 2-propan-2-yl-2-prop-2-enylpropanedioate?
diethyl 2-propan-2-yl-2-prop-2-enylpropanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-propan-2-yl-2-prop-2-enylpropanedioate is sourced from PubChem (CID 13010734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).