3-[chloro(methoxy)methyl]-3-(methoxymethyl)-2,5-dimethylhexane

C12H25ClO2 — CID 19985310

IUPAC3-[chloro(methoxy)methyl]-3-(methoxymethyl)-2,5-dimethylhexane
SMILESCOCC(CC(C)C)(C(C)C)C(Cl)OC
InChIInChI=1S/C12H25ClO2/c1-9(2)7-12(8-14-5,10(3)4)11(13)15-6/h9-11H,7-8H2,1-6H3
InChIKeyDHUYHRODRPUAGN-UHFFFAOYSA-N
MW236.78 g/mol
LogP3.53
Rot. Bonds7

About 3-[chloro(methoxy)methyl]-3-(methoxymethyl)-2,5-dimethylhexane

3-[chloro(methoxy)methyl]-3-(methoxymethyl)-2,5-dimethylhexane (PubChem CID 19985310) has the molecular formula C12H25ClO2 and a molecular weight of 236.78 g/mol. Its IUPAC name is 3-[chloro(methoxy)methyl]-3-(methoxymethyl)-2,5-dimethylhexane.

Molecular Properties

Compound Name3-[chloro(methoxy)methyl]-3-(methoxymethyl)-2,5-dimethylhexane
PubChem CID19985310
Molecular FormulaC12H25ClO2
Molecular Weight236.78 g/mol
Exact Mass236.15
IUPAC Name3-[chloro(methoxy)methyl]-3-(methoxymethyl)-2,5-dimethylhexane
SMILESCOCC(CC(C)C)(C(C)C)C(Cl)OC
InChIInChI=1S/C12H25ClO2/c1-9(2)7-12(8-14-5,10(3)4)11(13)15-6/h9-11H,7-8H2,1-6H3
InChIKeyDHUYHRODRPUAGN-UHFFFAOYSA-N
XLogP3.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.78
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[chloro(methoxy)methyl]-3-(methoxymethyl)-2,5-dimethylhexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[chloro(methoxy)methyl]-3-(methoxymethyl)-2,5-dimethylhexane?
The IUPAC name of 3-[chloro(methoxy)methyl]-3-(methoxymethyl)-2,5-dimethylhexane (CID 19985310) is 3-[chloro(methoxy)methyl]-3-(methoxymethyl)-2,5-dimethylhexane.
What is the SMILES notation for 3-[chloro(methoxy)methyl]-3-(methoxymethyl)-2,5-dimethylhexane?
The canonical SMILES for 3-[chloro(methoxy)methyl]-3-(methoxymethyl)-2,5-dimethylhexane is COCC(CC(C)C)(C(C)C)C(Cl)OC.
What is the InChIKey of 3-[chloro(methoxy)methyl]-3-(methoxymethyl)-2,5-dimethylhexane?
The InChIKey is DHUYHRODRPUAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25ClO2/c1-9(2)7-12(8-14-5,10(3)4)11(13)15-6/h9-11H,7-8H2,1-6H3.
What are the key properties of 3-[chloro(methoxy)methyl]-3-(methoxymethyl)-2,5-dimethylhexane?
3-[chloro(methoxy)methyl]-3-(methoxymethyl)-2,5-dimethylhexane has a molecular weight of 236.78 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(methoxy)methyl]-3-(methoxymethyl)-2,5-dimethylhexane is sourced from PubChem (CID 19985310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).