4-methyl-1-pentyl-2,6,7-trioxabicyclo[2.2.2]octane

C11H20O3 — CID 13123202

IUPAC4-methyl-1-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCCCC12OCC(C)(CO1)CO2
InChIInChI=1S/C11H20O3/c1-3-4-5-6-11-12-7-10(2,8-13-11)9-14-11/h3-9H2,1-2H3
InChIKeyUJEWNNADIWETFI-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.30
Rot. Bonds4

About 4-methyl-1-pentyl-2,6,7-trioxabicyclo[2.2.2]octane

4-methyl-1-pentyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 13123202) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 4-methyl-1-pentyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-methyl-1-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID13123202
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name4-methyl-1-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCCCC12OCC(C)(CO1)CO2
InChIInChI=1S/C11H20O3/c1-3-4-5-6-11-12-7-10(2,8-13-11)9-14-11/h3-9H2,1-2H3
InChIKeyUJEWNNADIWETFI-UHFFFAOYSA-N
XLogP2.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-octadecyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 129036209
2-methyl-2-pentyloxirane
CID 559073
2-icosyl-2-methyloxirane
CID 87753382
2-methyl-2-nonadecyloxirane
CID 87754306
2-hexadecyl-2-methyloxirane
CID 87444144
4-ethyl-1-heptyl-2,6,7-trioxabicyclo[2.2.1]heptane
CID 101433727
3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propoxymethanamine
CID 58341967
2-hexadecyl-2-tetradecyloxirane
CID 71421731
10-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)decyl-triphenylphosphanium
CID 11262335
2-octyloxiran-2-amine
CID 87096100
2-methyl-2-nonyl-1,3-dioxolane
CID 10013506
3-methyl-3-octyloxetane
CID 162658167

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-pentyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 4-methyl-1-pentyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 13123202) is 4-methyl-1-pentyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 4-methyl-1-pentyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 4-methyl-1-pentyl-2,6,7-trioxabicyclo[2.2.2]octane is CCCCCC12OCC(C)(CO1)CO2.
What is the InChIKey of 4-methyl-1-pentyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is UJEWNNADIWETFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-3-4-5-6-11-12-7-10(2,8-13-11)9-14-11/h3-9H2,1-2H3.
What are the key properties of 4-methyl-1-pentyl-2,6,7-trioxabicyclo[2.2.2]octane?
4-methyl-1-pentyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 200.28 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-pentyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 13123202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).