(4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxycarbonyl carbonate

C22H38O5 — CID 18974230

IUPAC(4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxycarbonyl carbonate
SMILESCC(C)(C)C1CCC(OC(=O)OC(=O)OC2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C22H38O5/c1-21(2,3)15-7-11-17(12-8-15)25-19(23)27-20(24)26-18-13-9-16(10-14-18)22(4,5)6/h15-18H,7-14H2,1-6H3
InChIKeyBOJBAESURDTYEE-UHFFFAOYSA-N
MW382.54 g/mol
LogP6.49
Rot. Bonds2

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

(4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxycarbonyl carbonate (PubChem CID 18974230) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxycarbonyl carbonate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxycarbonyl carbonate
PubChem CID18974230
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name(4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxycarbonyl carbonate
SMILESCC(C)(C)C1CCC(OC(=O)OC(=O)OC2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C22H38O5/c1-21(2,3)15-7-11-17(12-8-15)25-19(23)27-20(24)26-18-13-9-16(10-14-18)22(4,5)6/h15-18H,7-14H2,1-6H3
InChIKeyBOJBAESURDTYEE-UHFFFAOYSA-N
XLogP6.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxycarbonyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxycarbonyl carbonate?
The IUPAC name of (4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxycarbonyl carbonate (CID 18974230) is (4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxycarbonyl carbonate.
What is the SMILES notation for (4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxycarbonyl carbonate?
The canonical SMILES for (4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxycarbonyl carbonate is CC(C)(C)C1CCC(OC(=O)OC(=O)OC2CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxycarbonyl carbonate?
The InChIKey is BOJBAESURDTYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O5/c1-21(2,3)15-7-11-17(12-8-15)25-19(23)27-20(24)26-18-13-9-16(10-14-18)22(4,5)6/h15-18H,7-14H2,1-6H3.
What are the key properties of (4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxycarbonyl carbonate?
(4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxycarbonyl carbonate has a molecular weight of 382.54 g/mol, XLogP of 6.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) (4-tert-butylcyclohexyl)oxycarbonyl carbonate is sourced from PubChem (CID 18974230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).