1,3-diethoxybutane

C8H18O2 — CID 22489932

IUPAC1,3-diethoxybutane
SMILESCCOCCC(C)OCC
InChIInChI=1S/C8H18O2/c1-4-9-7-6-8(3)10-5-2/h8H,4-7H2,1-3H3
InChIKeyXTNPAQFRASOUHK-UHFFFAOYSA-N
MW146.23 g/mol
LogP1.84
Rot. Bonds6

About 1,3-diethoxybutane

1,3-diethoxybutane (PubChem CID 22489932) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is 1,3-diethoxybutane.

Molecular Properties

Compound Name1,3-diethoxybutane
PubChem CID22489932
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Name1,3-diethoxybutane
SMILESCCOCCC(C)OCC
InChIInChI=1S/C8H18O2/c1-4-9-7-6-8(3)10-5-2/h8H,4-7H2,1-3H3
InChIKeyXTNPAQFRASOUHK-UHFFFAOYSA-N
XLogP1.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 51.84
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 1,3-diethoxybutane?
The IUPAC name of 1,3-diethoxybutane (CID 22489932) is 1,3-diethoxybutane.
What is the SMILES notation for 1,3-diethoxybutane?
The canonical SMILES for 1,3-diethoxybutane is CCOCCC(C)OCC.
What is the InChIKey of 1,3-diethoxybutane?
The InChIKey is XTNPAQFRASOUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2/c1-4-9-7-6-8(3)10-5-2/h8H,4-7H2,1-3H3.
What are the key properties of 1,3-diethoxybutane?
1,3-diethoxybutane has a molecular weight of 146.23 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethoxybutane is sourced from PubChem (CID 22489932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).