ditert-butyl 2-ethenyl-2-formyloxypropanedioate

C14H22O6 — CID 91478100

IUPACditert-butyl 2-ethenyl-2-formyloxypropanedioate
SMILESC=CC(OC=O)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22O6/c1-8-14(18-9-15,10(16)19-12(2,3)4)11(17)20-13(5,6)7/h8-9H,1H2,2-7H3
InChIKeyHWRCYPCYAFTNRA-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.77
Rot. Bonds5

About ditert-butyl 2-ethenyl-2-formyloxypropanedioate

ditert-butyl 2-ethenyl-2-formyloxypropanedioate (PubChem CID 91478100) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is ditert-butyl 2-ethenyl-2-formyloxypropanedioate.

Molecular Properties

Compound Nameditert-butyl 2-ethenyl-2-formyloxypropanedioate
PubChem CID91478100
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Nameditert-butyl 2-ethenyl-2-formyloxypropanedioate
SMILESC=CC(OC=O)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22O6/c1-8-14(18-9-15,10(16)19-12(2,3)4)11(17)20-13(5,6)7/h8-9H,1H2,2-7H3
InChIKeyHWRCYPCYAFTNRA-UHFFFAOYSA-N
XLogP1.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 ditert-butyl 2-ethenyl-2-formyloxypropanedioate?
The IUPAC name of ditert-butyl 2-ethenyl-2-formyloxypropanedioate (CID 91478100) is ditert-butyl 2-ethenyl-2-formyloxypropanedioate.
What is the SMILES notation for ditert-butyl 2-ethenyl-2-formyloxypropanedioate?
The canonical SMILES for ditert-butyl 2-ethenyl-2-formyloxypropanedioate is C=CC(OC=O)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-ethenyl-2-formyloxypropanedioate?
The InChIKey is HWRCYPCYAFTNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-8-14(18-9-15,10(16)19-12(2,3)4)11(17)20-13(5,6)7/h8-9H,1H2,2-7H3.
What are the key properties of ditert-butyl 2-ethenyl-2-formyloxypropanedioate?
ditert-butyl 2-ethenyl-2-formyloxypropanedioate has a molecular weight of 286.32 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-ethenyl-2-formyloxypropanedioate is sourced from PubChem (CID 91478100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).