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

C9H19ClO2 — CID 29000943

IUPAC1-[2-(3-chloropropoxy)ethoxy]butane
SMILESCCCCOCCOCCCCl
InChIInChI=1S/C9H19ClO2/c1-2-3-6-11-8-9-12-7-4-5-10/h2-9H2,1H3
InChIKeyUXUKKGGZPBNONR-UHFFFAOYSA-N
MW194.70 g/mol
LogP2.45
Rot. Bonds9

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

1-[2-(3-chloropropoxy)ethoxy]butane (PubChem CID 29000943) has the molecular formula C9H19ClO2 and a molecular weight of 194.70 g/mol. Its IUPAC name is 1-[2-(3-chloropropoxy)ethoxy]butane.

Molecular Properties

Compound Name1-[2-(3-chloropropoxy)ethoxy]butane
PubChem CID29000943
Molecular FormulaC9H19ClO2
Molecular Weight194.70 g/mol
Exact Mass194.11
IUPAC Name1-[2-(3-chloropropoxy)ethoxy]butane
SMILESCCCCOCCOCCCCl
InChIInChI=1S/C9H19ClO2/c1-2-3-6-11-8-9-12-7-4-5-10/h2-9H2,1H3
InChIKeyUXUKKGGZPBNONR-UHFFFAOYSA-N
XLogP2.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.70
LogP ≤ 52.45
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?
The IUPAC name of 1-[2-(3-chloropropoxy)ethoxy]butane (CID 29000943) is 1-[2-(3-chloropropoxy)ethoxy]butane.
What is the SMILES notation for 1-[2-(3-chloropropoxy)ethoxy]butane?
The canonical SMILES for 1-[2-(3-chloropropoxy)ethoxy]butane is CCCCOCCOCCCCl.
What is the InChIKey of 1-[2-(3-chloropropoxy)ethoxy]butane?
The InChIKey is UXUKKGGZPBNONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO2/c1-2-3-6-11-8-9-12-7-4-5-10/h2-9H2,1H3.
What are the key properties of 1-[2-(3-chloropropoxy)ethoxy]butane?
1-[2-(3-chloropropoxy)ethoxy]butane has a molecular weight of 194.70 g/mol, XLogP of 2.45, 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 is sourced from PubChem (CID 29000943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).