(4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxy carbonate

C21H38O4 — CID 19834337

IUPAC(4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxy carbonate
SMILESCC(C)(C)C1CCC(OOC(=O)OC2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C21H38O4/c1-20(2,3)15-7-11-17(12-8-15)23-19(22)25-24-18-13-9-16(10-14-18)21(4,5)6/h15-18H,7-14H2,1-6H3
InChIKeyXQWPAXMLSPUNPV-UHFFFAOYSA-N
MW354.53 g/mol
LogP6.28
Rot. Bonds3

About (4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxy carbonate

(4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxy carbonate (PubChem CID 19834337) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxy carbonate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxy carbonate
PubChem CID19834337
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name(4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxy carbonate
SMILESCC(C)(C)C1CCC(OOC(=O)OC2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C21H38O4/c1-20(2,3)15-7-11-17(12-8-15)23-19(22)25-24-18-13-9-16(10-14-18)21(4,5)6/h15-18H,7-14H2,1-6H3
InChIKeyXQWPAXMLSPUNPV-UHFFFAOYSA-N
XLogP6.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 56.28
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 (4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxy carbonate?
The IUPAC name of (4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxy carbonate (CID 19834337) is (4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxy carbonate.
What is the SMILES notation for (4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxy carbonate?
The canonical SMILES for (4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxy carbonate is CC(C)(C)C1CCC(OOC(=O)OC2CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxy carbonate?
The InChIKey is XQWPAXMLSPUNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-20(2,3)15-7-11-17(12-8-15)23-19(22)25-24-18-13-9-16(10-14-18)21(4,5)6/h15-18H,7-14H2,1-6H3.
What are the key properties of (4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxy carbonate?
(4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxy carbonate has a molecular weight of 354.53 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxy carbonate is sourced from PubChem (CID 19834337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).