ethyl (4-oxo-1-adamantyl) carbonate

C13H18O4 — CID 59157191

IUPACethyl (4-oxo-1-adamantyl) carbonate
SMILESCCOC(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C13H18O4/c1-2-16-12(15)17-13-5-8-3-9(6-13)11(14)10(4-8)7-13/h8-10H,2-7H2,1H3
InChIKeyZFPSQNKKESVBBB-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.31
Rot. Bonds2

About ethyl (4-oxo-1-adamantyl) carbonate

ethyl (4-oxo-1-adamantyl) carbonate (PubChem CID 59157191) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl (4-oxo-1-adamantyl) carbonate.

Molecular Properties

Compound Nameethyl (4-oxo-1-adamantyl) carbonate
PubChem CID59157191
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl (4-oxo-1-adamantyl) carbonate
SMILESCCOC(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C13H18O4/c1-2-16-12(15)17-13-5-8-3-9(6-13)11(14)10(4-8)7-13/h8-10H,2-7H2,1H3
InChIKeyZFPSQNKKESVBBB-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (4-oxo-1-adamantyl) carbonate?
The IUPAC name of ethyl (4-oxo-1-adamantyl) carbonate (CID 59157191) is ethyl (4-oxo-1-adamantyl) carbonate.
What is the SMILES notation for ethyl (4-oxo-1-adamantyl) carbonate?
The canonical SMILES for ethyl (4-oxo-1-adamantyl) carbonate is CCOC(=O)OC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of ethyl (4-oxo-1-adamantyl) carbonate?
The InChIKey is ZFPSQNKKESVBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-2-16-12(15)17-13-5-8-3-9(6-13)11(14)10(4-8)7-13/h8-10H,2-7H2,1H3.
What are the key properties of ethyl (4-oxo-1-adamantyl) carbonate?
ethyl (4-oxo-1-adamantyl) carbonate has a molecular weight of 238.28 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4-oxo-1-adamantyl) carbonate is sourced from PubChem (CID 59157191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).