1-(1-propoxyethoxy)butane

C9H20O2 — CID 19963996

IUPAC1-(1-propoxyethoxy)butane
SMILESCCCCOC(C)OCCC
InChIInChI=1S/C9H20O2/c1-4-6-8-11-9(3)10-7-5-2/h9H,4-8H2,1-3H3
InChIKeySZFYSPRADQGGEO-UHFFFAOYSA-N
MW160.26 g/mol
LogP2.58
Rot. Bonds7

About 1-(1-propoxyethoxy)butane

1-(1-propoxyethoxy)butane (PubChem CID 19963996) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is 1-(1-propoxyethoxy)butane.

Molecular Properties

Compound Name1-(1-propoxyethoxy)butane
PubChem CID19963996
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Name1-(1-propoxyethoxy)butane
SMILESCCCCOC(C)OCCC
InChIInChI=1S/C9H20O2/c1-4-6-8-11-9(3)10-7-5-2/h9H,4-8H2,1-3H3
InChIKeySZFYSPRADQGGEO-UHFFFAOYSA-N
XLogP2.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-propoxyethoxy)butane?
The IUPAC name of 1-(1-propoxyethoxy)butane (CID 19963996) is 1-(1-propoxyethoxy)butane.
What is the SMILES notation for 1-(1-propoxyethoxy)butane?
The canonical SMILES for 1-(1-propoxyethoxy)butane is CCCCOC(C)OCCC.
What is the InChIKey of 1-(1-propoxyethoxy)butane?
The InChIKey is SZFYSPRADQGGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2/c1-4-6-8-11-9(3)10-7-5-2/h9H,4-8H2,1-3H3.
What are the key properties of 1-(1-propoxyethoxy)butane?
1-(1-propoxyethoxy)butane has a molecular weight of 160.26 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propoxyethoxy)butane is sourced from PubChem (CID 19963996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).