1,4-dimethoxybutane

C6H14O2 — CID 518727

IUPAC1,4-dimethoxybutane
SMILESCOCCCCOC
InChIInChI=1S/C6H14O2/c1-7-5-3-4-6-8-2/h3-6H2,1-2H3
InChIKeyHMCUNLUHTBHKTB-UHFFFAOYSA-N
MW118.18 g/mol
LogP1.06
Rot. Bonds5

About 1,4-dimethoxybutane

1,4-dimethoxybutane (PubChem CID 518727) has the molecular formula C6H14O2 and a molecular weight of 118.18 g/mol. Its IUPAC name is 1,4-dimethoxybutane.

Molecular Properties

Compound Name1,4-dimethoxybutane
PubChem CID518727
Molecular FormulaC6H14O2
Molecular Weight118.18 g/mol
Exact Mass118.10
IUPAC Name1,4-dimethoxybutane
SMILESCOCCCCOC
InChIInChI=1S/C6H14O2/c1-7-5-3-4-6-8-2/h3-6H2,1-2H3
InChIKeyHMCUNLUHTBHKTB-UHFFFAOYSA-N
XLogP1.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.18
LogP ≤ 51.06
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 1,4-dimethoxybutane?
The IUPAC name of 1,4-dimethoxybutane (CID 518727) is 1,4-dimethoxybutane.
What is the SMILES notation for 1,4-dimethoxybutane?
The canonical SMILES for 1,4-dimethoxybutane is COCCCCOC.
What is the InChIKey of 1,4-dimethoxybutane?
The InChIKey is HMCUNLUHTBHKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2/c1-7-5-3-4-6-8-2/h3-6H2,1-2H3.
What are the key properties of 1,4-dimethoxybutane?
1,4-dimethoxybutane has a molecular weight of 118.18 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethoxybutane is sourced from PubChem (CID 518727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).