ditert-butyl 2-methylidenepropanedioate

C12H20O4 — CID 11096368

IUPACditert-butyl 2-methylidenepropanedioate
SMILESC=C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O4/c1-8(9(13)15-11(2,3)4)10(14)16-12(5,6)7/h1H2,2-7H3
InChIKeyLPEDZARVHHELPJ-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.23
Rot. Bonds2

About ditert-butyl 2-methylidenepropanedioate

ditert-butyl 2-methylidenepropanedioate (PubChem CID 11096368) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ditert-butyl 2-methylidenepropanedioate.

Molecular Properties

Compound Nameditert-butyl 2-methylidenepropanedioate
PubChem CID11096368
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameditert-butyl 2-methylidenepropanedioate
SMILESC=C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O4/c1-8(9(13)15-11(2,3)4)10(14)16-12(5,6)7/h1H2,2-7H3
InChIKeyLPEDZARVHHELPJ-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.23
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'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-methylidenepropanedioate?
The IUPAC name of ditert-butyl 2-methylidenepropanedioate (CID 11096368) is ditert-butyl 2-methylidenepropanedioate.
What is the SMILES notation for ditert-butyl 2-methylidenepropanedioate?
The canonical SMILES for ditert-butyl 2-methylidenepropanedioate is C=C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-methylidenepropanedioate?
The InChIKey is LPEDZARVHHELPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-8(9(13)15-11(2,3)4)10(14)16-12(5,6)7/h1H2,2-7H3.
What are the key properties of ditert-butyl 2-methylidenepropanedioate?
ditert-butyl 2-methylidenepropanedioate has a molecular weight of 228.29 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-methylidenepropanedioate is sourced from PubChem (CID 11096368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).