(4-tert-butylcyclohexyl) carboxyoxy carbonate

C12H20O6 — CID 21161912

IUPAC(4-tert-butylcyclohexyl) carboxyoxy carbonate
SMILESCC(C)(C)C1CCC(OC(=O)OOC(=O)O)CC1
InChIInChI=1S/C12H20O6/c1-12(2,3)8-4-6-9(7-5-8)16-11(15)18-17-10(13)14/h8-9H,4-7H2,1-3H3,(H,13,14)
InChIKeyCJVROGOPKLYNSX-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.35
Rot. Bonds1

About (4-tert-butylcyclohexyl) carboxyoxy carbonate

(4-tert-butylcyclohexyl) carboxyoxy carbonate (PubChem CID 21161912) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) carboxyoxy carbonate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) carboxyoxy carbonate
PubChem CID21161912
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name(4-tert-butylcyclohexyl) carboxyoxy carbonate
SMILESCC(C)(C)C1CCC(OC(=O)OOC(=O)O)CC1
InChIInChI=1S/C12H20O6/c1-12(2,3)8-4-6-9(7-5-8)16-11(15)18-17-10(13)14/h8-9H,4-7H2,1-3H3,(H,13,14)
InChIKeyCJVROGOPKLYNSX-UHFFFAOYSA-N
XLogP3.35
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4-tert-butylcyclohexyl) carboxyoxy carbonate?
The IUPAC name of (4-tert-butylcyclohexyl) carboxyoxy carbonate (CID 21161912) is (4-tert-butylcyclohexyl) carboxyoxy carbonate.
What is the SMILES notation for (4-tert-butylcyclohexyl) carboxyoxy carbonate?
The canonical SMILES for (4-tert-butylcyclohexyl) carboxyoxy carbonate is CC(C)(C)C1CCC(OC(=O)OOC(=O)O)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl) carboxyoxy carbonate?
The InChIKey is CJVROGOPKLYNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-12(2,3)8-4-6-9(7-5-8)16-11(15)18-17-10(13)14/h8-9H,4-7H2,1-3H3,(H,13,14).
What are the key properties of (4-tert-butylcyclohexyl) carboxyoxy carbonate?
(4-tert-butylcyclohexyl) carboxyoxy carbonate has a molecular weight of 260.29 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) carboxyoxy carbonate is sourced from PubChem (CID 21161912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).