tert-butyl [3-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohexyl] carbonate

C18H30O6 — CID 21185029

IUPACtert-butyl [3-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohexyl] carbonate
SMILESC=CC1CC(OC(=O)OC(C)(C)C)CC(OC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H30O6/c1-8-12-9-13(21-15(19)23-17(2,3)4)11-14(10-12)22-16(20)24-18(5,6)7/h8,12-14H,1,9-11H2,2-7H3
InChIKeyBAIJNZHVYASTTB-UHFFFAOYSA-N
MW342.43 g/mol
LogP4.61
Rot. Bonds3

About tert-butyl [3-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohexyl] carbonate

tert-butyl [3-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohexyl] carbonate (PubChem CID 21185029) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is tert-butyl [3-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohexyl] carbonate.

Molecular Properties

Compound Nametert-butyl [3-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohexyl] carbonate
PubChem CID21185029
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Nametert-butyl [3-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohexyl] carbonate
SMILESC=CC1CC(OC(=O)OC(C)(C)C)CC(OC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H30O6/c1-8-12-9-13(21-15(19)23-17(2,3)4)11-14(10-12)22-16(20)24-18(5,6)7/h8,12-14H,1,9-11H2,2-7H3
InChIKeyBAIJNZHVYASTTB-UHFFFAOYSA-N
XLogP4.61
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohexyl] carbonate?
The IUPAC name of tert-butyl [3-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohexyl] carbonate (CID 21185029) is tert-butyl [3-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohexyl] carbonate.
What is the SMILES notation for tert-butyl [3-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohexyl] carbonate?
The canonical SMILES for tert-butyl [3-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohexyl] carbonate is C=CC1CC(OC(=O)OC(C)(C)C)CC(OC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl [3-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohexyl] carbonate?
The InChIKey is BAIJNZHVYASTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6/c1-8-12-9-13(21-15(19)23-17(2,3)4)11-14(10-12)22-16(20)24-18(5,6)7/h8,12-14H,1,9-11H2,2-7H3.
What are the key properties of tert-butyl [3-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohexyl] carbonate?
tert-butyl [3-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohexyl] carbonate has a molecular weight of 342.43 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [3-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohexyl] carbonate is sourced from PubChem (CID 21185029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).