1-[2-(3-chloropropoxy)ethoxy]butane;ethane

C11H25ClO2 — CID 142492017

IUPAC1-[2-(3-chloropropoxy)ethoxy]butane;ethane
SMILESCC.CCCCOCCOCCCCl
InChIInChI=1S/C9H19ClO2.C2H6/c1-2-3-6-11-8-9-12-7-4-5-10;1-2/h2-9H2,1H3;1-2H3
InChIKeyZDKHHLZRIBZZEB-UHFFFAOYSA-N
MW224.77 g/mol
LogP3.47
Rot. Bonds9

About 1-[2-(3-chloropropoxy)ethoxy]butane;ethane

1-[2-(3-chloropropoxy)ethoxy]butane;ethane (PubChem CID 142492017) has the molecular formula C11H25ClO2 and a molecular weight of 224.77 g/mol. Its IUPAC name is 1-[2-(3-chloropropoxy)ethoxy]butane;ethane.

Molecular Properties

Compound Name1-[2-(3-chloropropoxy)ethoxy]butane;ethane
PubChem CID142492017
Molecular FormulaC11H25ClO2
Molecular Weight224.77 g/mol
Exact Mass224.15
IUPAC Name1-[2-(3-chloropropoxy)ethoxy]butane;ethane
SMILESCC.CCCCOCCOCCCCl
InChIInChI=1S/C9H19ClO2.C2H6/c1-2-3-6-11-8-9-12-7-4-5-10;1-2/h2-9H2,1H3;1-2H3
InChIKeyZDKHHLZRIBZZEB-UHFFFAOYSA-N
XLogP3.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.77
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloropropoxy)ethoxy]butane;ethane?
The IUPAC name of 1-[2-(3-chloropropoxy)ethoxy]butane;ethane (CID 142492017) is 1-[2-(3-chloropropoxy)ethoxy]butane;ethane.
What is the SMILES notation for 1-[2-(3-chloropropoxy)ethoxy]butane;ethane?
The canonical SMILES for 1-[2-(3-chloropropoxy)ethoxy]butane;ethane is CC.CCCCOCCOCCCCl.
What is the InChIKey of 1-[2-(3-chloropropoxy)ethoxy]butane;ethane?
The InChIKey is ZDKHHLZRIBZZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO2.C2H6/c1-2-3-6-11-8-9-12-7-4-5-10;1-2/h2-9H2,1H3;1-2H3.
What are the key properties of 1-[2-(3-chloropropoxy)ethoxy]butane;ethane?
1-[2-(3-chloropropoxy)ethoxy]butane;ethane has a molecular weight of 224.77 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 1-[2-(3-chloropropoxy)ethoxy]butane;ethane is sourced from PubChem (CID 142492017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).