bis(1-adamantyl) carbonate

C21H30O3 — CID 57149990

IUPACbis(1-adamantyl) carbonate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30O3/c22-19(23-20-7-13-1-14(8-20)3-15(2-13)9-20)24-21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2
InChIKeyBIRJIXXBUQVEAF-UHFFFAOYSA-N
MW330.47 g/mol
LogP5.08
Rot. Bonds2

About bis(1-adamantyl) carbonate

bis(1-adamantyl) carbonate (PubChem CID 57149990) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is bis(1-adamantyl) carbonate.

Molecular Properties

Compound Namebis(1-adamantyl) carbonate
PubChem CID57149990
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Namebis(1-adamantyl) carbonate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30O3/c22-19(23-20-7-13-1-14(8-20)3-15(2-13)9-20)24-21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2
InChIKeyBIRJIXXBUQVEAF-UHFFFAOYSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(1-adamantyl) carbonate?
The IUPAC name of bis(1-adamantyl) carbonate (CID 57149990) is bis(1-adamantyl) carbonate.
What is the SMILES notation for bis(1-adamantyl) carbonate?
The canonical SMILES for bis(1-adamantyl) carbonate is O=C(OC12CC3CC(CC(C3)C1)C2)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of bis(1-adamantyl) carbonate?
The InChIKey is BIRJIXXBUQVEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c22-19(23-20-7-13-1-14(8-20)3-15(2-13)9-20)24-21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2.
What are the key properties of bis(1-adamantyl) carbonate?
bis(1-adamantyl) carbonate has a molecular weight of 330.47 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyl) carbonate is sourced from PubChem (CID 57149990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).