3-[chloro(ethoxy)methyl]-3-(ethoxymethyl)-2,4-dimethylpentane

C13H27ClO2 — CID 19985314

IUPAC3-[chloro(ethoxy)methyl]-3-(ethoxymethyl)-2,4-dimethylpentane
SMILESCCOCC(C(C)C)(C(C)C)C(Cl)OCC
InChIInChI=1S/C13H27ClO2/c1-7-15-9-13(10(3)4,11(5)6)12(14)16-8-2/h10-12H,7-9H2,1-6H3
InChIKeyPLFKTAFQXAXWSN-UHFFFAOYSA-N
MW250.81 g/mol
LogP3.92
Rot. Bonds8

About 3-[chloro(ethoxy)methyl]-3-(ethoxymethyl)-2,4-dimethylpentane

3-[chloro(ethoxy)methyl]-3-(ethoxymethyl)-2,4-dimethylpentane (PubChem CID 19985314) has the molecular formula C13H27ClO2 and a molecular weight of 250.81 g/mol. Its IUPAC name is 3-[chloro(ethoxy)methyl]-3-(ethoxymethyl)-2,4-dimethylpentane.

Molecular Properties

Compound Name3-[chloro(ethoxy)methyl]-3-(ethoxymethyl)-2,4-dimethylpentane
PubChem CID19985314
Molecular FormulaC13H27ClO2
Molecular Weight250.81 g/mol
Exact Mass250.17
IUPAC Name3-[chloro(ethoxy)methyl]-3-(ethoxymethyl)-2,4-dimethylpentane
SMILESCCOCC(C(C)C)(C(C)C)C(Cl)OCC
InChIInChI=1S/C13H27ClO2/c1-7-15-9-13(10(3)4,11(5)6)12(14)16-8-2/h10-12H,7-9H2,1-6H3
InChIKeyPLFKTAFQXAXWSN-UHFFFAOYSA-N
XLogP3.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.81
LogP ≤ 53.92
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 3-[chloro(ethoxy)methyl]-3-(ethoxymethyl)-2,4-dimethylpentane?
The IUPAC name of 3-[chloro(ethoxy)methyl]-3-(ethoxymethyl)-2,4-dimethylpentane (CID 19985314) is 3-[chloro(ethoxy)methyl]-3-(ethoxymethyl)-2,4-dimethylpentane.
What is the SMILES notation for 3-[chloro(ethoxy)methyl]-3-(ethoxymethyl)-2,4-dimethylpentane?
The canonical SMILES for 3-[chloro(ethoxy)methyl]-3-(ethoxymethyl)-2,4-dimethylpentane is CCOCC(C(C)C)(C(C)C)C(Cl)OCC.
What is the InChIKey of 3-[chloro(ethoxy)methyl]-3-(ethoxymethyl)-2,4-dimethylpentane?
The InChIKey is PLFKTAFQXAXWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27ClO2/c1-7-15-9-13(10(3)4,11(5)6)12(14)16-8-2/h10-12H,7-9H2,1-6H3.
What are the key properties of 3-[chloro(ethoxy)methyl]-3-(ethoxymethyl)-2,4-dimethylpentane?
3-[chloro(ethoxy)methyl]-3-(ethoxymethyl)-2,4-dimethylpentane has a molecular weight of 250.81 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(ethoxy)methyl]-3-(ethoxymethyl)-2,4-dimethylpentane is sourced from PubChem (CID 19985314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).