1,1,1-trimethoxy-3,3-dimethylbutane

C9H20O3 — CID 63890888

IUPAC1,1,1-trimethoxy-3,3-dimethylbutane
SMILESCOC(CC(C)(C)C)(OC)OC
InChIInChI=1S/C9H20O3/c1-8(2,3)7-9(10-4,11-5)12-6/h7H2,1-6H3
InChIKeyBHHMAZLINQHRGN-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.02
Rot. Bonds4

About 1,1,1-trimethoxy-3,3-dimethylbutane

1,1,1-trimethoxy-3,3-dimethylbutane (PubChem CID 63890888) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 1,1,1-trimethoxy-3,3-dimethylbutane.

Molecular Properties

Compound Name1,1,1-trimethoxy-3,3-dimethylbutane
PubChem CID63890888
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name1,1,1-trimethoxy-3,3-dimethylbutane
SMILESCOC(CC(C)(C)C)(OC)OC
InChIInChI=1S/C9H20O3/c1-8(2,3)7-9(10-4,11-5)12-6/h7H2,1-6H3
InChIKeyBHHMAZLINQHRGN-UHFFFAOYSA-N
XLogP2.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,1,1-trimethoxy-3,3-dimethylbutane?
The IUPAC name of 1,1,1-trimethoxy-3,3-dimethylbutane (CID 63890888) is 1,1,1-trimethoxy-3,3-dimethylbutane.
What is the SMILES notation for 1,1,1-trimethoxy-3,3-dimethylbutane?
The canonical SMILES for 1,1,1-trimethoxy-3,3-dimethylbutane is COC(CC(C)(C)C)(OC)OC.
What is the InChIKey of 1,1,1-trimethoxy-3,3-dimethylbutane?
The InChIKey is BHHMAZLINQHRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-8(2,3)7-9(10-4,11-5)12-6/h7H2,1-6H3.
What are the key properties of 1,1,1-trimethoxy-3,3-dimethylbutane?
1,1,1-trimethoxy-3,3-dimethylbutane has a molecular weight of 176.26 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trimethoxy-3,3-dimethylbutane is sourced from PubChem (CID 63890888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).