1,3-Diethoxy-3-methylbutane

C9H20O2 — CID 18667890

IUPAC1,3-diethoxy-3-methylbutane
SMILESCCOCCC(C)(C)OCC
InChIInChI=1S/C9H20O2/c1-5-10-8-7-9(3,4)11-6-2/h5-8H2,1-4H3
InChIKeyCTWLEVBNYXGONT-UHFFFAOYSA-N
MW160.25 g/mol
LogP1.60
Rot. Bonds6

About 1,3-Diethoxy-3-methylbutane

1,3-Diethoxy-3-methylbutane (PubChem CID 18667890) has the molecular formula C9H20O2 and a molecular weight of 160.25 g/mol. Its IUPAC name is 1,3-diethoxy-3-methylbutane.

Molecular Properties

Compound Name1,3-Diethoxy-3-methylbutane
PubChem CID18667890
Molecular FormulaC9H20O2
Molecular Weight160.25 g/mol
Exact Mass160.15
IUPAC Name1,3-diethoxy-3-methylbutane
SMILESCCOCCC(C)(C)OCC
InChIInChI=1S/C9H20O2/c1-5-10-8-7-9(3,4)11-6-2/h5-8H2,1-4H3
InChIKeyCTWLEVBNYXGONT-UHFFFAOYSA-N
XLogP1.60
TPSA18.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity89

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.25
LogP ≤ 51.60
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-Diethoxy-3-methylbutane?
The IUPAC name of 1,3-Diethoxy-3-methylbutane (CID 18667890) is 1,3-diethoxy-3-methylbutane.
What is the SMILES notation for 1,3-Diethoxy-3-methylbutane?
The canonical SMILES for 1,3-Diethoxy-3-methylbutane is CCOCCC(C)(C)OCC.
What is the InChIKey of 1,3-Diethoxy-3-methylbutane?
The InChIKey is CTWLEVBNYXGONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2/c1-5-10-8-7-9(3,4)11-6-2/h5-8H2,1-4H3.
What are the key properties of 1,3-Diethoxy-3-methylbutane?
1,3-Diethoxy-3-methylbutane has a molecular weight of 160.25 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-Diethoxy-3-methylbutane is sourced from PubChem (CID 18667890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).