tert-butyl carboxyoxy carbonate;cyclohexylcyclohexane

C18H32O6 — CID 88548847

IUPACtert-butyl carboxyoxy carbonate;cyclohexylcyclohexane
SMILESC1CCC(C2CCCCC2)CC1.CC(C)(C)OC(=O)OOC(=O)O
InChIInChI=1S/C12H22.C6H10O6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-6(2,3)10-5(9)12-11-4(7)8/h11-12H,1-10H2;1-3H3,(H,7,8)
InChIKeyMAXNUYSRIRFSQH-UHFFFAOYSA-N
MW344.45 g/mol
LogP5.69
Rot. Bonds1

About tert-butyl carboxyoxy carbonate;cyclohexylcyclohexane

tert-butyl carboxyoxy carbonate;cyclohexylcyclohexane (PubChem CID 88548847) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is tert-butyl carboxyoxy carbonate;cyclohexylcyclohexane.

Molecular Properties

Compound Nametert-butyl carboxyoxy carbonate;cyclohexylcyclohexane
PubChem CID88548847
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Nametert-butyl carboxyoxy carbonate;cyclohexylcyclohexane
SMILESC1CCC(C2CCCCC2)CC1.CC(C)(C)OC(=O)OOC(=O)O
InChIInChI=1S/C12H22.C6H10O6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-6(2,3)10-5(9)12-11-4(7)8/h11-12H,1-10H2;1-3H3,(H,7,8)
InChIKeyMAXNUYSRIRFSQH-UHFFFAOYSA-N
XLogP5.69
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.45
LogP ≤ 55.69
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'}

Analyze tert-butyl carboxyoxy carbonate;cyclohexylcyclohexane with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl carboxyoxyperoxy carbonate
CID 54274737
tert-butyl (4-cyclohexyloxycarbonyloxycyclohexyl) carbonate
CID 23066168
acetic acid;cyclohexylcyclohexane
CID 67293698
tert-butyl 2-cyclooctyl-2-oxoacetate
CID 141407895
tert-butyl hydrogen carbonate;ethylcycloheptane
CID 175418399
tert-butyl cyclododecanecarboxylate
CID 154013086
(E)-2,3-dicyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 67912160
(2S,4S)-4-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 2756008
tert-butyl (2S,3R)-3-cyclohexyloxirane-2-carboxylate
CID 91007884
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
(4aR,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-carboxylic acid
CID 57262911
tert-butyl 2-[cyclohexyl(hydroxy)methyl]prop-2-enoate
CID 15091153

Frequently Asked Questions

What is the IUPAC name of tert-butyl carboxyoxy carbonate;cyclohexylcyclohexane?
The IUPAC name of tert-butyl carboxyoxy carbonate;cyclohexylcyclohexane (CID 88548847) is tert-butyl carboxyoxy carbonate;cyclohexylcyclohexane.
What is the SMILES notation for tert-butyl carboxyoxy carbonate;cyclohexylcyclohexane?
The canonical SMILES for tert-butyl carboxyoxy carbonate;cyclohexylcyclohexane is C1CCC(C2CCCCC2)CC1.CC(C)(C)OC(=O)OOC(=O)O.
What is the InChIKey of tert-butyl carboxyoxy carbonate;cyclohexylcyclohexane?
The InChIKey is MAXNUYSRIRFSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22.C6H10O6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-6(2,3)10-5(9)12-11-4(7)8/h11-12H,1-10H2;1-3H3,(H,7,8).
What are the key properties of tert-butyl carboxyoxy carbonate;cyclohexylcyclohexane?
tert-butyl carboxyoxy carbonate;cyclohexylcyclohexane has a molecular weight of 344.45 g/mol, XLogP of 5.69, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carboxyoxy carbonate;cyclohexylcyclohexane is sourced from PubChem (CID 88548847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).