2-methyl-2-propyl-1,3,6-trioxocane

C9H18O3 — CID 89306416

IUPAC2-methyl-2-propyl-1,3,6-trioxocane
SMILESCCCC1(C)OCCOCCO1
InChIInChI=1S/C9H18O3/c1-3-4-9(2)11-7-5-10-6-8-12-9/h3-8H2,1-2H3
InChIKeyJUJDPDZZQJZELQ-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.57
Rot. Bonds2

About 2-methyl-2-propyl-1,3,6-trioxocane

2-methyl-2-propyl-1,3,6-trioxocane (PubChem CID 89306416) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-methyl-2-propyl-1,3,6-trioxocane.

Molecular Properties

Compound Name2-methyl-2-propyl-1,3,6-trioxocane
PubChem CID89306416
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name2-methyl-2-propyl-1,3,6-trioxocane
SMILESCCCC1(C)OCCOCCO1
InChIInChI=1S/C9H18O3/c1-3-4-9(2)11-7-5-10-6-8-12-9/h3-8H2,1-2H3
InChIKeyJUJDPDZZQJZELQ-UHFFFAOYSA-N
XLogP1.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-propyl-1,3,6-trioxocane?
The IUPAC name of 2-methyl-2-propyl-1,3,6-trioxocane (CID 89306416) is 2-methyl-2-propyl-1,3,6-trioxocane.
What is the SMILES notation for 2-methyl-2-propyl-1,3,6-trioxocane?
The canonical SMILES for 2-methyl-2-propyl-1,3,6-trioxocane is CCCC1(C)OCCOCCO1.
What is the InChIKey of 2-methyl-2-propyl-1,3,6-trioxocane?
The InChIKey is JUJDPDZZQJZELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-3-4-9(2)11-7-5-10-6-8-12-9/h3-8H2,1-2H3.
What are the key properties of 2-methyl-2-propyl-1,3,6-trioxocane?
2-methyl-2-propyl-1,3,6-trioxocane has a molecular weight of 174.24 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-propyl-1,3,6-trioxocane is sourced from PubChem (CID 89306416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).