4-(oxan-2-yloxy)butan-1-ol

C9H18O3 — CID 559113

IUPAC4-(oxan-2-yloxy)butan-1-ol
SMILESOCCCCOC1CCCCO1
InChIInChI=1S/C9H18O3/c10-6-2-4-8-12-9-5-1-3-7-11-9/h9-10H,1-8H2
InChIKeyMAASHSYTIKTSSQ-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.30
Rot. Bonds5

About 4-(oxan-2-yloxy)butan-1-ol

4-(oxan-2-yloxy)butan-1-ol (PubChem CID 559113) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 4-(oxan-2-yloxy)butan-1-ol.

Molecular Properties

Compound Name4-(oxan-2-yloxy)butan-1-ol
PubChem CID559113
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name4-(oxan-2-yloxy)butan-1-ol
SMILESOCCCCOC1CCCCO1
InChIInChI=1S/C9H18O3/c10-6-2-4-8-12-9-5-1-3-7-11-9/h9-10H,1-8H2
InChIKeyMAASHSYTIKTSSQ-UHFFFAOYSA-N
XLogP1.30
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(oxan-2-yloxy)butan-1-ol?
The IUPAC name of 4-(oxan-2-yloxy)butan-1-ol (CID 559113) is 4-(oxan-2-yloxy)butan-1-ol.
What is the SMILES notation for 4-(oxan-2-yloxy)butan-1-ol?
The canonical SMILES for 4-(oxan-2-yloxy)butan-1-ol is OCCCCOC1CCCCO1.
What is the InChIKey of 4-(oxan-2-yloxy)butan-1-ol?
The InChIKey is MAASHSYTIKTSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c10-6-2-4-8-12-9-5-1-3-7-11-9/h9-10H,1-8H2.
What are the key properties of 4-(oxan-2-yloxy)butan-1-ol?
4-(oxan-2-yloxy)butan-1-ol has a molecular weight of 174.24 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-2-yloxy)butan-1-ol is sourced from PubChem (CID 559113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).