benzyl (2-methyl-3-oxobutan-2-yl) carbonate

C13H16O4 — CID 15128504

IUPACbenzyl (2-methyl-3-oxobutan-2-yl) carbonate
SMILESCC(=O)C(C)(C)OC(=O)OCc1ccccc1
InChIInChI=1S/C13H16O4/c1-10(14)13(2,3)17-12(15)16-9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
InChIKeyKLYFQUAHQVAUPR-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.71
Rot. Bonds4

About benzyl (2-methyl-3-oxobutan-2-yl) carbonate

benzyl (2-methyl-3-oxobutan-2-yl) carbonate (PubChem CID 15128504) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is benzyl (2-methyl-3-oxobutan-2-yl) carbonate.

Molecular Properties

Compound Namebenzyl (2-methyl-3-oxobutan-2-yl) carbonate
PubChem CID15128504
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namebenzyl (2-methyl-3-oxobutan-2-yl) carbonate
SMILESCC(=O)C(C)(C)OC(=O)OCc1ccccc1
InChIInChI=1S/C13H16O4/c1-10(14)13(2,3)17-12(15)16-9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
InChIKeyKLYFQUAHQVAUPR-UHFFFAOYSA-N
XLogP2.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2-methyl-3-oxobutan-2-yl) carbonate?
The IUPAC name of benzyl (2-methyl-3-oxobutan-2-yl) carbonate (CID 15128504) is benzyl (2-methyl-3-oxobutan-2-yl) carbonate.
What is the SMILES notation for benzyl (2-methyl-3-oxobutan-2-yl) carbonate?
The canonical SMILES for benzyl (2-methyl-3-oxobutan-2-yl) carbonate is CC(=O)C(C)(C)OC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2-methyl-3-oxobutan-2-yl) carbonate?
The InChIKey is KLYFQUAHQVAUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-10(14)13(2,3)17-12(15)16-9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3.
What are the key properties of benzyl (2-methyl-3-oxobutan-2-yl) carbonate?
benzyl (2-methyl-3-oxobutan-2-yl) carbonate has a molecular weight of 236.27 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2-methyl-3-oxobutan-2-yl) carbonate is sourced from PubChem (CID 15128504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).