1-(3-ethenoxypropoxy)butane

C9H18O2 — CID 57198016

IUPAC1-(3-ethenoxypropoxy)butane
SMILESC=COCCCOCCCC
InChIInChI=1S/C9H18O2/c1-3-5-7-11-9-6-8-10-4-2/h4H,2-3,5-9H2,1H3
InChIKeyDAJIOWSYOMMZKQ-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.35
Rot. Bonds8

About 1-(3-ethenoxypropoxy)butane

1-(3-ethenoxypropoxy)butane (PubChem CID 57198016) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 1-(3-ethenoxypropoxy)butane.

Molecular Properties

Compound Name1-(3-ethenoxypropoxy)butane
PubChem CID57198016
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name1-(3-ethenoxypropoxy)butane
SMILESC=COCCCOCCCC
InChIInChI=1S/C9H18O2/c1-3-5-7-11-9-6-8-10-4-2/h4H,2-3,5-9H2,1H3
InChIKeyDAJIOWSYOMMZKQ-UHFFFAOYSA-N
XLogP2.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethenoxypropoxy)butane?
The IUPAC name of 1-(3-ethenoxypropoxy)butane (CID 57198016) is 1-(3-ethenoxypropoxy)butane.
What is the SMILES notation for 1-(3-ethenoxypropoxy)butane?
The canonical SMILES for 1-(3-ethenoxypropoxy)butane is C=COCCCOCCCC.
What is the InChIKey of 1-(3-ethenoxypropoxy)butane?
The InChIKey is DAJIOWSYOMMZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-3-5-7-11-9-6-8-10-4-2/h4H,2-3,5-9H2,1H3.
What are the key properties of 1-(3-ethenoxypropoxy)butane?
1-(3-ethenoxypropoxy)butane has a molecular weight of 158.24 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethenoxypropoxy)butane is sourced from PubChem (CID 57198016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).