1-adamantyl (2-methylpropan-2-yl)oxy carbonate

C15H24O4 — CID 166444059

IUPAC1-adamantyl (2-methylpropan-2-yl)oxy carbonate
SMILESCC(C)(C)OOC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24O4/c1-14(2,3)19-18-13(16)17-15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,4-9H2,1-3H3
InChIKeyMOQWYXMYZVLWIZ-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.84
Rot. Bonds2

About 1-adamantyl (2-methylpropan-2-yl)oxy carbonate

1-adamantyl (2-methylpropan-2-yl)oxy carbonate (PubChem CID 166444059) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-adamantyl (2-methylpropan-2-yl)oxy carbonate.

Molecular Properties

Compound Name1-adamantyl (2-methylpropan-2-yl)oxy carbonate
PubChem CID166444059
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name1-adamantyl (2-methylpropan-2-yl)oxy carbonate
SMILESCC(C)(C)OOC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24O4/c1-14(2,3)19-18-13(16)17-15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,4-9H2,1-3H3
InChIKeyMOQWYXMYZVLWIZ-UHFFFAOYSA-N
XLogP3.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl (2-methylpropan-2-yl)oxy carbonate?
The IUPAC name of 1-adamantyl (2-methylpropan-2-yl)oxy carbonate (CID 166444059) is 1-adamantyl (2-methylpropan-2-yl)oxy carbonate.
What is the SMILES notation for 1-adamantyl (2-methylpropan-2-yl)oxy carbonate?
The canonical SMILES for 1-adamantyl (2-methylpropan-2-yl)oxy carbonate is CC(C)(C)OOC(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl (2-methylpropan-2-yl)oxy carbonate?
The InChIKey is MOQWYXMYZVLWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-14(2,3)19-18-13(16)17-15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,4-9H2,1-3H3.
What are the key properties of 1-adamantyl (2-methylpropan-2-yl)oxy carbonate?
1-adamantyl (2-methylpropan-2-yl)oxy carbonate has a molecular weight of 268.35 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl (2-methylpropan-2-yl)oxy carbonate is sourced from PubChem (CID 166444059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).