ditert-butyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate

C17H28O5 — CID 15367225

IUPACditert-butyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(C(=O)OC(C)(C)C)OC1(C)C
InChIInChI=1S/C17H28O5/c1-10-11(13(18)21-15(2,3)4)12(20-17(10,8)9)14(19)22-16(5,6)7/h12H,1-9H3
InChIKeyHNHCQICYEMKILY-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.16
Rot. Bonds2

About ditert-butyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate

ditert-butyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate (PubChem CID 15367225) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is ditert-butyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate
PubChem CID15367225
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Nameditert-butyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(C(=O)OC(C)(C)C)OC1(C)C
InChIInChI=1S/C17H28O5/c1-10-11(13(18)21-15(2,3)4)12(20-17(10,8)9)14(19)22-16(5,6)7/h12H,1-9H3
InChIKeyHNHCQICYEMKILY-UHFFFAOYSA-N
XLogP3.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate?
The IUPAC name of ditert-butyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate (CID 15367225) is ditert-butyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate?
The canonical SMILES for ditert-butyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate is CC1=C(C(=O)OC(C)(C)C)C(C(=O)OC(C)(C)C)OC1(C)C.
What is the InChIKey of ditert-butyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate?
The InChIKey is HNHCQICYEMKILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-10-11(13(18)21-15(2,3)4)12(20-17(10,8)9)14(19)22-16(5,6)7/h12H,1-9H3.
What are the key properties of ditert-butyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate?
ditert-butyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate has a molecular weight of 312.41 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate is sourced from PubChem (CID 15367225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).