2-chloro-1-ethoxy-2-(ethoxymethyl)-5-methylhexane

C12H25ClO2 — CID 19985407

IUPAC2-chloro-1-ethoxy-2-(ethoxymethyl)-5-methylhexane
SMILESCCOCC(Cl)(CCC(C)C)COCC
InChIInChI=1S/C12H25ClO2/c1-5-14-9-12(13,10-15-6-2)8-7-11(3)4/h11H,5-10H2,1-4H3
InChIKeyLUNLOCROVVZMJE-UHFFFAOYSA-N
MW236.78 g/mol
LogP3.47
Rot. Bonds9

About 2-chloro-1-ethoxy-2-(ethoxymethyl)-5-methylhexane

2-chloro-1-ethoxy-2-(ethoxymethyl)-5-methylhexane (PubChem CID 19985407) has the molecular formula C12H25ClO2 and a molecular weight of 236.78 g/mol. Its IUPAC name is 2-chloro-1-ethoxy-2-(ethoxymethyl)-5-methylhexane.

Molecular Properties

Compound Name2-chloro-1-ethoxy-2-(ethoxymethyl)-5-methylhexane
PubChem CID19985407
Molecular FormulaC12H25ClO2
Molecular Weight236.78 g/mol
Exact Mass236.15
IUPAC Name2-chloro-1-ethoxy-2-(ethoxymethyl)-5-methylhexane
SMILESCCOCC(Cl)(CCC(C)C)COCC
InChIInChI=1S/C12H25ClO2/c1-5-14-9-12(13,10-15-6-2)8-7-11(3)4/h11H,5-10H2,1-4H3
InChIKeyLUNLOCROVVZMJE-UHFFFAOYSA-N
XLogP3.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.78
LogP ≤ 53.47
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 2-chloro-1-ethoxy-2-(ethoxymethyl)-5-methylhexane?
The IUPAC name of 2-chloro-1-ethoxy-2-(ethoxymethyl)-5-methylhexane (CID 19985407) is 2-chloro-1-ethoxy-2-(ethoxymethyl)-5-methylhexane.
What is the SMILES notation for 2-chloro-1-ethoxy-2-(ethoxymethyl)-5-methylhexane?
The canonical SMILES for 2-chloro-1-ethoxy-2-(ethoxymethyl)-5-methylhexane is CCOCC(Cl)(CCC(C)C)COCC.
What is the InChIKey of 2-chloro-1-ethoxy-2-(ethoxymethyl)-5-methylhexane?
The InChIKey is LUNLOCROVVZMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25ClO2/c1-5-14-9-12(13,10-15-6-2)8-7-11(3)4/h11H,5-10H2,1-4H3.
What are the key properties of 2-chloro-1-ethoxy-2-(ethoxymethyl)-5-methylhexane?
2-chloro-1-ethoxy-2-(ethoxymethyl)-5-methylhexane has a molecular weight of 236.78 g/mol, XLogP of 3.47, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethoxy-2-(ethoxymethyl)-5-methylhexane is sourced from PubChem (CID 19985407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).