bis[2-chloro-1-(2,6-dimethylcyclohexyl)ethyl] carbonate

C21H36Cl2O3 — CID 90091726

IUPACbis[2-chloro-1-(2,6-dimethylcyclohexyl)ethyl] carbonate
SMILESCC1CCCC(C)C1C(CCl)OC(=O)OC(CCl)C1C(C)CCCC1C
InChIInChI=1S/C21H36Cl2O3/c1-13-7-5-8-14(2)19(13)17(11-22)25-21(24)26-18(12-23)20-15(3)9-6-10-16(20)4/h13-20H,5-12H2,1-4H3
InChIKeyITFSOTHMUCYCJO-UHFFFAOYSA-N
MW407.42 g/mol
LogP6.50
Rot. Bonds6

About bis[2-chloro-1-(2,6-dimethylcyclohexyl)ethyl] carbonate

bis[2-chloro-1-(2,6-dimethylcyclohexyl)ethyl] carbonate (PubChem CID 90091726) has the molecular formula C21H36Cl2O3 and a molecular weight of 407.42 g/mol. Its IUPAC name is bis[2-chloro-1-(2,6-dimethylcyclohexyl)ethyl] carbonate.

Molecular Properties

Compound Namebis[2-chloro-1-(2,6-dimethylcyclohexyl)ethyl] carbonate
PubChem CID90091726
Molecular FormulaC21H36Cl2O3
Molecular Weight407.42 g/mol
Exact Mass406.20
IUPAC Namebis[2-chloro-1-(2,6-dimethylcyclohexyl)ethyl] carbonate
SMILESCC1CCCC(C)C1C(CCl)OC(=O)OC(CCl)C1C(C)CCCC1C
InChIInChI=1S/C21H36Cl2O3/c1-13-7-5-8-14(2)19(13)17(11-22)25-21(24)26-18(12-23)20-15(3)9-6-10-16(20)4/h13-20H,5-12H2,1-4H3
InChIKeyITFSOTHMUCYCJO-UHFFFAOYSA-N
XLogP6.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.42
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-chloro-1-(2,6-dimethylcyclohexyl)ethyl] carbonate?
The IUPAC name of bis[2-chloro-1-(2,6-dimethylcyclohexyl)ethyl] carbonate (CID 90091726) is bis[2-chloro-1-(2,6-dimethylcyclohexyl)ethyl] carbonate.
What is the SMILES notation for bis[2-chloro-1-(2,6-dimethylcyclohexyl)ethyl] carbonate?
The canonical SMILES for bis[2-chloro-1-(2,6-dimethylcyclohexyl)ethyl] carbonate is CC1CCCC(C)C1C(CCl)OC(=O)OC(CCl)C1C(C)CCCC1C.
What is the InChIKey of bis[2-chloro-1-(2,6-dimethylcyclohexyl)ethyl] carbonate?
The InChIKey is ITFSOTHMUCYCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36Cl2O3/c1-13-7-5-8-14(2)19(13)17(11-22)25-21(24)26-18(12-23)20-15(3)9-6-10-16(20)4/h13-20H,5-12H2,1-4H3.
What are the key properties of bis[2-chloro-1-(2,6-dimethylcyclohexyl)ethyl] carbonate?
bis[2-chloro-1-(2,6-dimethylcyclohexyl)ethyl] carbonate has a molecular weight of 407.42 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-chloro-1-(2,6-dimethylcyclohexyl)ethyl] carbonate is sourced from PubChem (CID 90091726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).