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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Related Compounds

bis(1-methylcyclopropyl) carbonate
CID 88996166
(4-tert-butyl-1-prop-1-en-2-ylcyclohexyl) methyl carbonate
CID 24977767
(4-tert-butyl-1-ethylcyclohexyl) hydrogen carbonate
CID 135314707
(4-tert-butyl-1-ethynylcyclohexyl) acetate
CID 10987851
4-tert-butyl-1-methyl-1-propoxycyclohexane
CID 166671963
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58205808
4-tert-butyl-1,1-dihydroperoxycyclohexane
CID 16750617
4-tert-butyl-1-(2-methoxyethoxymethoxy)-1-methylcyclohexane
CID 13257942
tert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate
CID 125425759
[1-methyl-4-[2-(3-sulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-sulfanylpropanoate
CID 59440725
methyl 6-tert-butyl-2-chloro-1-oxaspiro[2.5]octane-2-carboxylate
CID 103354911
4-tert-butyl-1-(methoxymethyl)cyclohexane-1-carboxylic acid
CID 103975916

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).