3-hexyl-3,6,6,9,9-pentamethyl-1,2,4,5,7,8-hexaoxonane

C14H28O6 — CID 123140797

IUPAC3-hexyl-3,6,6,9,9-pentamethyl-1,2,4,5,7,8-hexaoxonane
SMILESCCCCCCC1(C)OOC(C)(C)OOC(C)(C)OO1
InChIInChI=1S/C14H28O6/c1-7-8-9-10-11-14(6)19-17-12(2,3)15-16-13(4,5)18-20-14/h7-11H2,1-6H3
InChIKeyBUVMXFBAMGAIEN-UHFFFAOYSA-N
MW292.37 g/mol
LogP4.00
Rot. Bonds5

About 3-hexyl-3,6,6,9,9-pentamethyl-1,2,4,5,7,8-hexaoxonane

3-hexyl-3,6,6,9,9-pentamethyl-1,2,4,5,7,8-hexaoxonane (PubChem CID 123140797) has the molecular formula C14H28O6 and a molecular weight of 292.37 g/mol. Its IUPAC name is 3-hexyl-3,6,6,9,9-pentamethyl-1,2,4,5,7,8-hexaoxonane.

Molecular Properties

Compound Name3-hexyl-3,6,6,9,9-pentamethyl-1,2,4,5,7,8-hexaoxonane
PubChem CID123140797
Molecular FormulaC14H28O6
Molecular Weight292.37 g/mol
Exact Mass292.19
IUPAC Name3-hexyl-3,6,6,9,9-pentamethyl-1,2,4,5,7,8-hexaoxonane
SMILESCCCCCCC1(C)OOC(C)(C)OOC(C)(C)OO1
InChIInChI=1S/C14H28O6/c1-7-8-9-10-11-14(6)19-17-12(2,3)15-16-13(4,5)18-20-14/h7-11H2,1-6H3
InChIKeyBUVMXFBAMGAIEN-UHFFFAOYSA-N
XLogP4.00
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-hexadecyl-2-methyloxirane
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2-icosyl-2-methyloxirane
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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-3,6,6,9,9-pentamethyl-1,2,4,5,7,8-hexaoxonane?
The IUPAC name of 3-hexyl-3,6,6,9,9-pentamethyl-1,2,4,5,7,8-hexaoxonane (CID 123140797) is 3-hexyl-3,6,6,9,9-pentamethyl-1,2,4,5,7,8-hexaoxonane.
What is the SMILES notation for 3-hexyl-3,6,6,9,9-pentamethyl-1,2,4,5,7,8-hexaoxonane?
The canonical SMILES for 3-hexyl-3,6,6,9,9-pentamethyl-1,2,4,5,7,8-hexaoxonane is CCCCCCC1(C)OOC(C)(C)OOC(C)(C)OO1.
What is the InChIKey of 3-hexyl-3,6,6,9,9-pentamethyl-1,2,4,5,7,8-hexaoxonane?
The InChIKey is BUVMXFBAMGAIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O6/c1-7-8-9-10-11-14(6)19-17-12(2,3)15-16-13(4,5)18-20-14/h7-11H2,1-6H3.
What are the key properties of 3-hexyl-3,6,6,9,9-pentamethyl-1,2,4,5,7,8-hexaoxonane?
3-hexyl-3,6,6,9,9-pentamethyl-1,2,4,5,7,8-hexaoxonane has a molecular weight of 292.37 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-3,6,6,9,9-pentamethyl-1,2,4,5,7,8-hexaoxonane is sourced from PubChem (CID 123140797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).