ditert-butyl butanedioate

C12H22O4 — CID 10966312

IUPACditert-butyl butanedioate
SMILESCC(C)(C)OC(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C12H22O4/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6/h7-8H2,1-6H3
InChIKeyGOORECODRBZTKF-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.45
Rot. Bonds3

About ditert-butyl butanedioate

ditert-butyl butanedioate (PubChem CID 10966312) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is ditert-butyl butanedioate.

Molecular Properties

Compound Nameditert-butyl butanedioate
PubChem CID10966312
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameditert-butyl butanedioate
SMILESCC(C)(C)OC(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C12H22O4/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6/h7-8H2,1-6H3
InChIKeyGOORECODRBZTKF-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl butanedioate?
The IUPAC name of ditert-butyl butanedioate (CID 10966312) is ditert-butyl butanedioate.
What is the SMILES notation for ditert-butyl butanedioate?
The canonical SMILES for ditert-butyl butanedioate is CC(C)(C)OC(=O)CCC(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl butanedioate?
The InChIKey is GOORECODRBZTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6/h7-8H2,1-6H3.
What are the key properties of ditert-butyl butanedioate?
ditert-butyl butanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl butanedioate is sourced from PubChem (CID 10966312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).