1,1-diethoxy-2-methylbutane

C9H20O2 — CID 568501

IUPAC1,1-diethoxy-2-methylbutane
SMILESCCOC(OCC)C(C)CC
InChIInChI=1S/C9H20O2/c1-5-8(4)9(10-6-2)11-7-3/h8-9H,5-7H2,1-4H3
InChIKeyPAPSQZAQCBGYCJ-UHFFFAOYSA-N
MW160.26 g/mol
LogP2.43
Rot. Bonds6

About 1,1-diethoxy-2-methylbutane

1,1-diethoxy-2-methylbutane (PubChem CID 568501) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is 1,1-diethoxy-2-methylbutane.

Molecular Properties

Compound Name1,1-diethoxy-2-methylbutane
PubChem CID568501
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Name1,1-diethoxy-2-methylbutane
SMILESCCOC(OCC)C(C)CC
InChIInChI=1S/C9H20O2/c1-5-8(4)9(10-6-2)11-7-3/h8-9H,5-7H2,1-4H3
InChIKeyPAPSQZAQCBGYCJ-UHFFFAOYSA-N
XLogP2.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-2-methylbutane?
The IUPAC name of 1,1-diethoxy-2-methylbutane (CID 568501) is 1,1-diethoxy-2-methylbutane.
What is the SMILES notation for 1,1-diethoxy-2-methylbutane?
The canonical SMILES for 1,1-diethoxy-2-methylbutane is CCOC(OCC)C(C)CC.
What is the InChIKey of 1,1-diethoxy-2-methylbutane?
The InChIKey is PAPSQZAQCBGYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2/c1-5-8(4)9(10-6-2)11-7-3/h8-9H,5-7H2,1-4H3.
What are the key properties of 1,1-diethoxy-2-methylbutane?
1,1-diethoxy-2-methylbutane has a molecular weight of 160.26 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-2-methylbutane is sourced from PubChem (CID 568501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).