(4-tert-butyl-2-ethylcyclohexyl) hexoxycarbonyloxy carbonate

C20H36O6 — CID 20536030

IUPAC(4-tert-butyl-2-ethylcyclohexyl) hexoxycarbonyloxy carbonate
SMILESCCCCCCOC(=O)OOC(=O)OC1CCC(C(C)(C)C)CC1CC
InChIInChI=1S/C20H36O6/c1-6-8-9-10-13-23-18(21)25-26-19(22)24-17-12-11-16(20(3,4)5)14-15(17)7-2/h15-17H,6-14H2,1-5H3
InChIKeyQLBDGPVSRHARLA-UHFFFAOYSA-N
MW372.50 g/mol
LogP6.03
Rot. Bonds7

About (4-tert-butyl-2-ethylcyclohexyl) hexoxycarbonyloxy carbonate

(4-tert-butyl-2-ethylcyclohexyl) hexoxycarbonyloxy carbonate (PubChem CID 20536030) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is (4-tert-butyl-2-ethylcyclohexyl) hexoxycarbonyloxy carbonate.

Molecular Properties

Compound Name(4-tert-butyl-2-ethylcyclohexyl) hexoxycarbonyloxy carbonate
PubChem CID20536030
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Name(4-tert-butyl-2-ethylcyclohexyl) hexoxycarbonyloxy carbonate
SMILESCCCCCCOC(=O)OOC(=O)OC1CCC(C(C)(C)C)CC1CC
InChIInChI=1S/C20H36O6/c1-6-8-9-10-13-23-18(21)25-26-19(22)24-17-12-11-16(20(3,4)5)14-15(17)7-2/h15-17H,6-14H2,1-5H3
InChIKeyQLBDGPVSRHARLA-UHFFFAOYSA-N
XLogP6.03
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.50
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-tert-butyl-2-ethylcyclohexyl) hexoxycarbonyloxy 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-butyl-2-ethylcyclohexyl) hexoxycarbonyloxy carbonate?
The IUPAC name of (4-tert-butyl-2-ethylcyclohexyl) hexoxycarbonyloxy carbonate (CID 20536030) is (4-tert-butyl-2-ethylcyclohexyl) hexoxycarbonyloxy carbonate.
What is the SMILES notation for (4-tert-butyl-2-ethylcyclohexyl) hexoxycarbonyloxy carbonate?
The canonical SMILES for (4-tert-butyl-2-ethylcyclohexyl) hexoxycarbonyloxy carbonate is CCCCCCOC(=O)OOC(=O)OC1CCC(C(C)(C)C)CC1CC.
What is the InChIKey of (4-tert-butyl-2-ethylcyclohexyl) hexoxycarbonyloxy carbonate?
The InChIKey is QLBDGPVSRHARLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O6/c1-6-8-9-10-13-23-18(21)25-26-19(22)24-17-12-11-16(20(3,4)5)14-15(17)7-2/h15-17H,6-14H2,1-5H3.
What are the key properties of (4-tert-butyl-2-ethylcyclohexyl) hexoxycarbonyloxy carbonate?
(4-tert-butyl-2-ethylcyclohexyl) hexoxycarbonyloxy carbonate has a molecular weight of 372.50 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2-ethylcyclohexyl) hexoxycarbonyloxy carbonate is sourced from PubChem (CID 20536030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).