3,6-diheptyl-1,2,4,5-tetraoxane

C16H32O4 — CID 10708512

IUPAC3,6-diheptyl-1,2,4,5-tetraoxane
SMILESCCCCCCCC1OOC(CCCCCCC)OO1
InChIInChI=1S/C16H32O4/c1-3-5-7-9-11-13-15-17-19-16(20-18-15)14-12-10-8-6-4-2/h15-16H,3-14H2,1-2H3
InChIKeyJMSOFAQFFYOQOQ-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.27
Rot. Bonds12

About 3,6-diheptyl-1,2,4,5-tetraoxane

3,6-diheptyl-1,2,4,5-tetraoxane (PubChem CID 10708512) has the molecular formula C16H32O4 and a molecular weight of 288.43 g/mol. Its IUPAC name is 3,6-diheptyl-1,2,4,5-tetraoxane.

Molecular Properties

Compound Name3,6-diheptyl-1,2,4,5-tetraoxane
PubChem CID10708512
Molecular FormulaC16H32O4
Molecular Weight288.43 g/mol
Exact Mass288.23
IUPAC Name3,6-diheptyl-1,2,4,5-tetraoxane
SMILESCCCCCCCC1OOC(CCCCCCC)OO1
InChIInChI=1S/C16H32O4/c1-3-5-7-9-11-13-15-17-19-16(20-18-15)14-12-10-8-6-4-2/h15-16H,3-14H2,1-2H3
InChIKeyJMSOFAQFFYOQOQ-UHFFFAOYSA-N
XLogP5.27
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-dodecyltetraoxolane
CID 175434452
(4S,5R)-2-hexyl-4,5-dimethyl-1,3-dioxolane
CID 76963947
(4S,5S)-2-hexyl-4,5-dimethyl-1,3-dioxolane
CID 76963946
2-hexadecyloxirane;2-hexyloxirane
CID 161227178
2-tetradecyloxirane
CID 23741
(2R)-2-octadecyloxirane
CID 98043533
2-tetratetracontyloxirane
CID 102093754
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756
2-hexadecyloxirane;tetradecane
CID 174899291
1,4-dihexylcyclohexane
CID 22947938
octadecane;pentadecylcyclopropane
CID 173301851

Frequently Asked Questions

What is the IUPAC name of 3,6-diheptyl-1,2,4,5-tetraoxane?
The IUPAC name of 3,6-diheptyl-1,2,4,5-tetraoxane (CID 10708512) is 3,6-diheptyl-1,2,4,5-tetraoxane.
What is the SMILES notation for 3,6-diheptyl-1,2,4,5-tetraoxane?
The canonical SMILES for 3,6-diheptyl-1,2,4,5-tetraoxane is CCCCCCCC1OOC(CCCCCCC)OO1.
What is the InChIKey of 3,6-diheptyl-1,2,4,5-tetraoxane?
The InChIKey is JMSOFAQFFYOQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O4/c1-3-5-7-9-11-13-15-17-19-16(20-18-15)14-12-10-8-6-4-2/h15-16H,3-14H2,1-2H3.
What are the key properties of 3,6-diheptyl-1,2,4,5-tetraoxane?
3,6-diheptyl-1,2,4,5-tetraoxane has a molecular weight of 288.43 g/mol, XLogP of 5.27, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diheptyl-1,2,4,5-tetraoxane is sourced from PubChem (CID 10708512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).