cyclohexanamine;cyclohexanol;cyclohexyl methyl carbonate;dimethyl carbonate;methyl N-cyclohexylcarbamate

C31H60N2O9 — CID 157450716

IUPACcyclohexanamine;cyclohexanol;cyclohexyl methyl carbonate;dimethyl carbonate;methyl N-cyclohexylcarbamate
SMILESCOC(=O)NC1CCCCC1.COC(=O)OC.COC(=O)OC1CCCCC1.NC1CCCCC1.OC1CCCCC1
InChIInChI=1S/C8H15NO2.C8H14O3.C6H13N.C6H12O.C3H6O3/c1-11-8(10)9-7-5-3-2-4-6-7;1-10-8(9)11-7-5-3-2-4-6-7;2*7-6-4-2-1-3-5-6;1-5-3(4)6-2/h7H,2-6H2,1H3,(H,9,10);7H,2-6H2,1H3;6H,1-5,7H2;6-7H,1-5H2;1-2H3
InChIKeyBSTOAKBYIZAFMA-UHFFFAOYSA-N
MW604.83 g/mol
LogP6.77
Rot. Bonds2

About cyclohexanamine;cyclohexanol;cyclohexyl methyl carbonate;dimethyl carbonate;methyl N-cyclohexylcarbamate

cyclohexanamine;cyclohexanol;cyclohexyl methyl carbonate;dimethyl carbonate;methyl N-cyclohexylcarbamate (PubChem CID 157450716) has the molecular formula C31H60N2O9 and a molecular weight of 604.83 g/mol. Its IUPAC name is cyclohexanamine;cyclohexanol;cyclohexyl methyl carbonate;dimethyl carbonate;methyl N-cyclohexylcarbamate.

Molecular Properties

Compound Namecyclohexanamine;cyclohexanol;cyclohexyl methyl carbonate;dimethyl carbonate;methyl N-cyclohexylcarbamate
PubChem CID157450716
Molecular FormulaC31H60N2O9
Molecular Weight604.83 g/mol
Exact Mass604.43
IUPAC Namecyclohexanamine;cyclohexanol;cyclohexyl methyl carbonate;dimethyl carbonate;methyl N-cyclohexylcarbamate
SMILESCOC(=O)NC1CCCCC1.COC(=O)OC.COC(=O)OC1CCCCC1.NC1CCCCC1.OC1CCCCC1
InChIInChI=1S/C8H15NO2.C8H14O3.C6H13N.C6H12O.C3H6O3/c1-11-8(10)9-7-5-3-2-4-6-7;1-10-8(9)11-7-5-3-2-4-6-7;2*7-6-4-2-1-3-5-6;1-5-3(4)6-2/h7H,2-6H2,1H3,(H,9,10);7H,2-6H2,1H3;6H,1-5,7H2;6-7H,1-5H2;1-2H3
InChIKeyBSTOAKBYIZAFMA-UHFFFAOYSA-N
XLogP6.77
TPSA155.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.83
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl N-cyclohexadecylcarbamate
CID 131977131
cyclohexyl (4-methoxycarbonyloxycyclohexyl) carbonate
CID 23066096
cyclohexyl N-cyclopentylcarbamate
CID 127539095
cyclododecyl N-cyclobutylcarbamate
CID 135210614
tert-butyl N-(4-aminocyclooctyl)carbamate
CID 147656644
dicyclononyl carbonate
CID 139618210
methyl N-(3-hydroxycyclohexyl)carbamate
CID 103626697
(4,4-dimethylcycloheptyl) N-cyclohexylcarbamate
CID 91190672
methyl N-[4-(cyclohexylmethyl)cyclohexyl]carbamate
CID 54392444
4-aminocyclohexan-1-ol;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 160880979
[3,5-bis(cyclohexyloxycarbonyloxy)cyclohexyl] cyclohexyl carbonate
CID 23066782
cyclopentylcarbamoperoxoic acid
CID 143557914

Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;cyclohexanol;cyclohexyl methyl carbonate;dimethyl carbonate;methyl N-cyclohexylcarbamate?
The IUPAC name of cyclohexanamine;cyclohexanol;cyclohexyl methyl carbonate;dimethyl carbonate;methyl N-cyclohexylcarbamate (CID 157450716) is cyclohexanamine;cyclohexanol;cyclohexyl methyl carbonate;dimethyl carbonate;methyl N-cyclohexylcarbamate.
What is the SMILES notation for cyclohexanamine;cyclohexanol;cyclohexyl methyl carbonate;dimethyl carbonate;methyl N-cyclohexylcarbamate?
The canonical SMILES for cyclohexanamine;cyclohexanol;cyclohexyl methyl carbonate;dimethyl carbonate;methyl N-cyclohexylcarbamate is COC(=O)NC1CCCCC1.COC(=O)OC.COC(=O)OC1CCCCC1.NC1CCCCC1.OC1CCCCC1.
What is the InChIKey of cyclohexanamine;cyclohexanol;cyclohexyl methyl carbonate;dimethyl carbonate;methyl N-cyclohexylcarbamate?
The InChIKey is BSTOAKBYIZAFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.C8H14O3.C6H13N.C6H12O.C3H6O3/c1-11-8(10)9-7-5-3-2-4-6-7;1-10-8(9)11-7-5-3-2-4-6-7;2*7-6-4-2-1-3-5-6;1-5-3(4)6-2/h7H,2-6H2,1H3,(H,9,10);7H,2-6H2,1H3;6H,1-5,7H2;6-7H,1-5H2;1-2H3.
What are the key properties of cyclohexanamine;cyclohexanol;cyclohexyl methyl carbonate;dimethyl carbonate;methyl N-cyclohexylcarbamate?
cyclohexanamine;cyclohexanol;cyclohexyl methyl carbonate;dimethyl carbonate;methyl N-cyclohexylcarbamate has a molecular weight of 604.83 g/mol, XLogP of 6.77, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;cyclohexanol;cyclohexyl methyl carbonate;dimethyl carbonate;methyl N-cyclohexylcarbamate is sourced from PubChem (CID 157450716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).