bis(4-tert-butyl-1-methylcyclohexyl) carbonate

C23H42O3 — CID 135314493

IUPACbis(4-tert-butyl-1-methylcyclohexyl) carbonate
SMILESCC1(OC(=O)OC2(C)CCC(C(C)(C)C)CC2)CCC(C(C)(C)C)CC1
InChIInChI=1S/C23H42O3/c1-20(2,3)17-9-13-22(7,14-10-17)25-19(24)26-23(8)15-11-18(12-16-23)21(4,5)6/h17-18H,9-16H2,1-8H3
InChIKeyMLQXRZJXLFFXBF-UHFFFAOYSA-N
MW366.59 g/mol
LogP7.13
Rot. Bonds2

About bis(4-tert-butyl-1-methylcyclohexyl) carbonate

bis(4-tert-butyl-1-methylcyclohexyl) carbonate (PubChem CID 135314493) has the molecular formula C23H42O3 and a molecular weight of 366.59 g/mol. Its IUPAC name is bis(4-tert-butyl-1-methylcyclohexyl) carbonate.

Molecular Properties

Compound Namebis(4-tert-butyl-1-methylcyclohexyl) carbonate
PubChem CID135314493
Molecular FormulaC23H42O3
Molecular Weight366.59 g/mol
Exact Mass366.31
IUPAC Namebis(4-tert-butyl-1-methylcyclohexyl) carbonate
SMILESCC1(OC(=O)OC2(C)CCC(C(C)(C)C)CC2)CCC(C(C)(C)C)CC1
InChIInChI=1S/C23H42O3/c1-20(2,3)17-9-13-22(7,14-10-17)25-19(24)26-23(8)15-11-18(12-16-23)21(4,5)6/h17-18H,9-16H2,1-8H3
InChIKeyMLQXRZJXLFFXBF-UHFFFAOYSA-N
XLogP7.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butyl-1-methylcyclohexyl) carbonate?
The IUPAC name of bis(4-tert-butyl-1-methylcyclohexyl) carbonate (CID 135314493) is bis(4-tert-butyl-1-methylcyclohexyl) carbonate.
What is the SMILES notation for bis(4-tert-butyl-1-methylcyclohexyl) carbonate?
The canonical SMILES for bis(4-tert-butyl-1-methylcyclohexyl) carbonate is CC1(OC(=O)OC2(C)CCC(C(C)(C)C)CC2)CCC(C(C)(C)C)CC1.
What is the InChIKey of bis(4-tert-butyl-1-methylcyclohexyl) carbonate?
The InChIKey is MLQXRZJXLFFXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O3/c1-20(2,3)17-9-13-22(7,14-10-17)25-19(24)26-23(8)15-11-18(12-16-23)21(4,5)6/h17-18H,9-16H2,1-8H3.
What are the key properties of bis(4-tert-butyl-1-methylcyclohexyl) carbonate?
bis(4-tert-butyl-1-methylcyclohexyl) carbonate has a molecular weight of 366.59 g/mol, XLogP of 7.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butyl-1-methylcyclohexyl) carbonate is sourced from PubChem (CID 135314493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).