ditert-butyl 2-ethylidenepropanedioate

C13H22O4 — CID 20684138

IUPACditert-butyl 2-ethylidenepropanedioate
SMILESCC=C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O4/c1-8-9(10(14)16-12(2,3)4)11(15)17-13(5,6)7/h8H,1-7H3
InChIKeyTYYRFKFPZJKPEU-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.62
Rot. Bonds2

About ditert-butyl 2-ethylidenepropanedioate

ditert-butyl 2-ethylidenepropanedioate (PubChem CID 20684138) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ditert-butyl 2-ethylidenepropanedioate.

Molecular Properties

Compound Nameditert-butyl 2-ethylidenepropanedioate
PubChem CID20684138
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameditert-butyl 2-ethylidenepropanedioate
SMILESCC=C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O4/c1-8-9(10(14)16-12(2,3)4)11(15)17-13(5,6)7/h8H,1-7H3
InChIKeyTYYRFKFPZJKPEU-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ditert-butyl 2-ethylidenepropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-ethylidenepropanedioate?
The IUPAC name of ditert-butyl 2-ethylidenepropanedioate (CID 20684138) is ditert-butyl 2-ethylidenepropanedioate.
What is the SMILES notation for ditert-butyl 2-ethylidenepropanedioate?
The canonical SMILES for ditert-butyl 2-ethylidenepropanedioate is CC=C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-ethylidenepropanedioate?
The InChIKey is TYYRFKFPZJKPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-8-9(10(14)16-12(2,3)4)11(15)17-13(5,6)7/h8H,1-7H3.
What are the key properties of ditert-butyl 2-ethylidenepropanedioate?
ditert-butyl 2-ethylidenepropanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-ethylidenepropanedioate is sourced from PubChem (CID 20684138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).