diethyl 2,3-di(propan-2-ylidene)butanedioate

C14H22O4 — CID 11528968

IUPACdiethyl 2,3-di(propan-2-ylidene)butanedioate
SMILESCCOC(=O)C(=C(C)C)C(C(=O)OCC)=C(C)C
InChIInChI=1S/C14H22O4/c1-7-17-13(15)11(9(3)4)12(10(5)6)14(16)18-8-2/h7-8H2,1-6H3
InChIKeyGKAXQJCQMJJHRO-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.79
Rot. Bonds5

About diethyl 2,3-di(propan-2-ylidene)butanedioate

diethyl 2,3-di(propan-2-ylidene)butanedioate (PubChem CID 11528968) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is diethyl 2,3-di(propan-2-ylidene)butanedioate.

Molecular Properties

Compound Namediethyl 2,3-di(propan-2-ylidene)butanedioate
PubChem CID11528968
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namediethyl 2,3-di(propan-2-ylidene)butanedioate
SMILESCCOC(=O)C(=C(C)C)C(C(=O)OCC)=C(C)C
InChIInChI=1S/C14H22O4/c1-7-17-13(15)11(9(3)4)12(10(5)6)14(16)18-8-2/h7-8H2,1-6H3
InChIKeyGKAXQJCQMJJHRO-UHFFFAOYSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,3-di(propan-2-ylidene)butanedioate?
The IUPAC name of diethyl 2,3-di(propan-2-ylidene)butanedioate (CID 11528968) is diethyl 2,3-di(propan-2-ylidene)butanedioate.
What is the SMILES notation for diethyl 2,3-di(propan-2-ylidene)butanedioate?
The canonical SMILES for diethyl 2,3-di(propan-2-ylidene)butanedioate is CCOC(=O)C(=C(C)C)C(C(=O)OCC)=C(C)C.
What is the InChIKey of diethyl 2,3-di(propan-2-ylidene)butanedioate?
The InChIKey is GKAXQJCQMJJHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-7-17-13(15)11(9(3)4)12(10(5)6)14(16)18-8-2/h7-8H2,1-6H3.
What are the key properties of diethyl 2,3-di(propan-2-ylidene)butanedioate?
diethyl 2,3-di(propan-2-ylidene)butanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,3-di(propan-2-ylidene)butanedioate is sourced from PubChem (CID 11528968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).