4a-heptyl-3,6,7,8a-tetrahydro-2H-[1,4]dioxino[2,3-b][1,4]dioxine

C13H24O4 — CID 139775673

IUPAC4a-heptyl-3,6,7,8a-tetrahydro-2H-[1,4]dioxino[2,3-b][1,4]dioxine
SMILESCCCCCCCC12OCCOC1OCCO2
InChIInChI=1S/C13H24O4/c1-2-3-4-5-6-7-13-12(14-8-10-16-13)15-9-11-17-13/h12H,2-11H2,1H3
InChIKeyDACXAVHGLDOOIV-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.46
Rot. Bonds6

About 4a-heptyl-3,6,7,8a-tetrahydro-2H-[1,4]dioxino[2,3-b][1,4]dioxine

4a-heptyl-3,6,7,8a-tetrahydro-2H-[1,4]dioxino[2,3-b][1,4]dioxine (PubChem CID 139775673) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 4a-heptyl-3,6,7,8a-tetrahydro-2H-[1,4]dioxino[2,3-b][1,4]dioxine.

Molecular Properties

Compound Name4a-heptyl-3,6,7,8a-tetrahydro-2H-[1,4]dioxino[2,3-b][1,4]dioxine
PubChem CID139775673
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name4a-heptyl-3,6,7,8a-tetrahydro-2H-[1,4]dioxino[2,3-b][1,4]dioxine
SMILESCCCCCCCC12OCCOC1OCCO2
InChIInChI=1S/C13H24O4/c1-2-3-4-5-6-7-13-12(14-8-10-16-13)15-9-11-17-13/h12H,2-11H2,1H3
InChIKeyDACXAVHGLDOOIV-UHFFFAOYSA-N
XLogP2.46
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4a-heptyl-3,6,7,8a-tetrahydro-2H-[1,4]dioxino[2,3-b][1,4]dioxine with MolForge

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Related Compounds

2-heptyl-2-octyl-1,3-dioxolane
CID 89440490
2-dodecyl-2-heptyl-1,3-dioxolane
CID 89440443
2-methyl-2-nonyl-1,3-dioxolane
CID 10013506
2-dodecyl-2-heptyl-1,3-dioxane
CID 89440122
2-dodecyl-2-ethyl-1,3-dioxolane
CID 89440432
2-decyl-2-propan-2-yl-1,3-dioxolane
CID 89439062
ethane;2-heptyl-2-propyl-1,3-dioxolane
CID 144819660
2-octyl-2-propan-2-yl-1,3-dioxolane
CID 89439846
2-(2-cyclopentylethyl)-2-heptyl-1,3-dioxane
CID 143254980
2-heptyl-2-propyl-1,3-dioxane
CID 89440265
2-hexyl-2-(2-methylpropyl)-1,3-dioxane
CID 89440656
2-hexadecyl-2-tetradecyloxirane
CID 71421731

Frequently Asked Questions

What is the IUPAC name of 4a-heptyl-3,6,7,8a-tetrahydro-2H-[1,4]dioxino[2,3-b][1,4]dioxine?
The IUPAC name of 4a-heptyl-3,6,7,8a-tetrahydro-2H-[1,4]dioxino[2,3-b][1,4]dioxine (CID 139775673) is 4a-heptyl-3,6,7,8a-tetrahydro-2H-[1,4]dioxino[2,3-b][1,4]dioxine.
What is the SMILES notation for 4a-heptyl-3,6,7,8a-tetrahydro-2H-[1,4]dioxino[2,3-b][1,4]dioxine?
The canonical SMILES for 4a-heptyl-3,6,7,8a-tetrahydro-2H-[1,4]dioxino[2,3-b][1,4]dioxine is CCCCCCCC12OCCOC1OCCO2.
What is the InChIKey of 4a-heptyl-3,6,7,8a-tetrahydro-2H-[1,4]dioxino[2,3-b][1,4]dioxine?
The InChIKey is DACXAVHGLDOOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-2-3-4-5-6-7-13-12(14-8-10-16-13)15-9-11-17-13/h12H,2-11H2,1H3.
What are the key properties of 4a-heptyl-3,6,7,8a-tetrahydro-2H-[1,4]dioxino[2,3-b][1,4]dioxine?
4a-heptyl-3,6,7,8a-tetrahydro-2H-[1,4]dioxino[2,3-b][1,4]dioxine has a molecular weight of 244.33 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-heptyl-3,6,7,8a-tetrahydro-2H-[1,4]dioxino[2,3-b][1,4]dioxine is sourced from PubChem (CID 139775673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).