2,2,4-trimethoxy-4-methylpentane

C9H20O3 — CID 10442233

IUPAC2,2,4-trimethoxy-4-methylpentane
SMILESCOC(C)(C)CC(C)(OC)OC
InChIInChI=1S/C9H20O3/c1-8(2,10-4)7-9(3,11-5)12-6/h7H2,1-6H3
InChIKeyFJZFLYHPACHJAY-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.81
Rot. Bonds5

About 2,2,4-trimethoxy-4-methylpentane

2,2,4-trimethoxy-4-methylpentane (PubChem CID 10442233) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2,2,4-trimethoxy-4-methylpentane.

Molecular Properties

Compound Name2,2,4-trimethoxy-4-methylpentane
PubChem CID10442233
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name2,2,4-trimethoxy-4-methylpentane
SMILESCOC(C)(C)CC(C)(OC)OC
InChIInChI=1S/C9H20O3/c1-8(2,10-4)7-9(3,11-5)12-6/h7H2,1-6H3
InChIKeyFJZFLYHPACHJAY-UHFFFAOYSA-N
XLogP1.81
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.81
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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Related Compounds

4-Methyl-2-pentanone dimethylacetal
CID 136864
4,4,6,6-Tetramethyl-1,3-dioxane
CID 13053043
2,2-Dimethoxy-4,4-dimethylpentane
CID 144549
3,3-Dimethoxy-2,4-dimethylpentane
CID 10953811
3,3-Dimethoxy-2-methylpentane
CID 12538065
4,4-Dimethoxy-2-methylpentan-2-ol
CID 102026366
2-Methyl-2-(2-methylpentan-2-yloxymethoxy)pentane
CID 13764637
4,4-Dimethoxy-2-methylhexane
CID 18667894
2,4-Dimethoxy-2,4-dimethylpentane
CID 19793679
4-Methyl-2,2,4-triethoxypentane
CID 21565215
2,2,4-Trimethoxy-3,4-dimethylpentane
CID 54389880
Methyl 2-methylpentan-2-yl carbonate
CID 89729557

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethoxy-4-methylpentane?
The IUPAC name of 2,2,4-trimethoxy-4-methylpentane (CID 10442233) is 2,2,4-trimethoxy-4-methylpentane.
What is the SMILES notation for 2,2,4-trimethoxy-4-methylpentane?
The canonical SMILES for 2,2,4-trimethoxy-4-methylpentane is COC(C)(C)CC(C)(OC)OC.
What is the InChIKey of 2,2,4-trimethoxy-4-methylpentane?
The InChIKey is FJZFLYHPACHJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-8(2,10-4)7-9(3,11-5)12-6/h7H2,1-6H3.
What are the key properties of 2,2,4-trimethoxy-4-methylpentane?
2,2,4-trimethoxy-4-methylpentane has a molecular weight of 176.26 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethoxy-4-methylpentane is sourced from PubChem (CID 10442233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).