1-butoxybutane;oxolane

C12H26O2 — CID 18424802

IUPAC1-butoxybutane;oxolane
SMILESC1CCOC1.CCCCOCCCC
InChIInChI=1S/C8H18O.C4H8O/c1-3-5-7-9-8-6-4-2;1-2-4-5-3-1/h3-8H2,1-2H3;1-4H2
InChIKeyOPOGSUPDESSLJJ-UHFFFAOYSA-N
MW202.34 g/mol
LogP3.40
Rot. Bonds6

About 1-butoxybutane;oxolane

1-butoxybutane;oxolane (PubChem CID 18424802) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 1-butoxybutane;oxolane.

Molecular Properties

Compound Name1-butoxybutane;oxolane
PubChem CID18424802
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name1-butoxybutane;oxolane
SMILESC1CCOC1.CCCCOCCCC
InChIInChI=1S/C8H18O.C4H8O/c1-3-5-7-9-8-6-4-2;1-2-4-5-3-1/h3-8H2,1-2H3;1-4H2
InChIKeyOPOGSUPDESSLJJ-UHFFFAOYSA-N
XLogP3.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;oxolane?
The IUPAC name of 1-butoxybutane;oxolane (CID 18424802) is 1-butoxybutane;oxolane.
What is the SMILES notation for 1-butoxybutane;oxolane?
The canonical SMILES for 1-butoxybutane;oxolane is C1CCOC1.CCCCOCCCC.
What is the InChIKey of 1-butoxybutane;oxolane?
The InChIKey is OPOGSUPDESSLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C4H8O/c1-3-5-7-9-8-6-4-2;1-2-4-5-3-1/h3-8H2,1-2H3;1-4H2.
What are the key properties of 1-butoxybutane;oxolane?
1-butoxybutane;oxolane has a molecular weight of 202.34 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;oxolane is sourced from PubChem (CID 18424802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).