1-chloro-4-[2-(4-chlorocyclohexyl)-1,3-dimethoxypropan-2-yl]cyclohexane

C17H30Cl2O2 — CID 19985403

IUPAC1-chloro-4-[2-(4-chlorocyclohexyl)-1,3-dimethoxypropan-2-yl]cyclohexane
SMILESCOCC(COC)(C1CCC(Cl)CC1)C1CCC(Cl)CC1
InChIInChI=1S/C17H30Cl2O2/c1-20-11-17(12-21-2,13-3-7-15(18)8-4-13)14-5-9-16(19)10-6-14/h13-16H,3-12H2,1-2H3
InChIKeyWYZNBPDYRFRINI-UHFFFAOYSA-N
MW337.33 g/mol
LogP4.86
Rot. Bonds6

About 1-chloro-4-[2-(4-chlorocyclohexyl)-1,3-dimethoxypropan-2-yl]cyclohexane

1-chloro-4-[2-(4-chlorocyclohexyl)-1,3-dimethoxypropan-2-yl]cyclohexane (PubChem CID 19985403) has the molecular formula C17H30Cl2O2 and a molecular weight of 337.33 g/mol. Its IUPAC name is 1-chloro-4-[2-(4-chlorocyclohexyl)-1,3-dimethoxypropan-2-yl]cyclohexane.

Molecular Properties

Compound Name1-chloro-4-[2-(4-chlorocyclohexyl)-1,3-dimethoxypropan-2-yl]cyclohexane
PubChem CID19985403
Molecular FormulaC17H30Cl2O2
Molecular Weight337.33 g/mol
Exact Mass336.16
IUPAC Name1-chloro-4-[2-(4-chlorocyclohexyl)-1,3-dimethoxypropan-2-yl]cyclohexane
SMILESCOCC(COC)(C1CCC(Cl)CC1)C1CCC(Cl)CC1
InChIInChI=1S/C17H30Cl2O2/c1-20-11-17(12-21-2,13-3-7-15(18)8-4-13)14-5-9-16(19)10-6-14/h13-16H,3-12H2,1-2H3
InChIKeyWYZNBPDYRFRINI-UHFFFAOYSA-N
XLogP4.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-chloro-4-[2-(4-chlorocyclohexyl)-1,3-dimethoxypropan-2-yl]cyclohexane?
The IUPAC name of 1-chloro-4-[2-(4-chlorocyclohexyl)-1,3-dimethoxypropan-2-yl]cyclohexane (CID 19985403) is 1-chloro-4-[2-(4-chlorocyclohexyl)-1,3-dimethoxypropan-2-yl]cyclohexane.
What is the SMILES notation for 1-chloro-4-[2-(4-chlorocyclohexyl)-1,3-dimethoxypropan-2-yl]cyclohexane?
The canonical SMILES for 1-chloro-4-[2-(4-chlorocyclohexyl)-1,3-dimethoxypropan-2-yl]cyclohexane is COCC(COC)(C1CCC(Cl)CC1)C1CCC(Cl)CC1.
What is the InChIKey of 1-chloro-4-[2-(4-chlorocyclohexyl)-1,3-dimethoxypropan-2-yl]cyclohexane?
The InChIKey is WYZNBPDYRFRINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30Cl2O2/c1-20-11-17(12-21-2,13-3-7-15(18)8-4-13)14-5-9-16(19)10-6-14/h13-16H,3-12H2,1-2H3.
What are the key properties of 1-chloro-4-[2-(4-chlorocyclohexyl)-1,3-dimethoxypropan-2-yl]cyclohexane?
1-chloro-4-[2-(4-chlorocyclohexyl)-1,3-dimethoxypropan-2-yl]cyclohexane has a molecular weight of 337.33 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-(4-chlorocyclohexyl)-1,3-dimethoxypropan-2-yl]cyclohexane is sourced from PubChem (CID 19985403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).