1,3-dioxane;(2R,3S)-3-heptyl-2-octyloxane

C24H48O3 — CID 68581561

IUPAC1,3-dioxane;(2R,3S)-3-heptyl-2-octyloxane
SMILESC1COCOC1.CCCCCCCC[C@H]1OCCC[C@@H]1CCCCCCC
InChIInChI=1S/C20H40O.C4H8O2/c1-3-5-7-9-11-13-17-20-19(16-14-18-21-20)15-12-10-8-6-4-2;1-2-5-4-6-3-1/h19-20H,3-18H2,1-2H3;1-4H2/t19-,20+;/m0./s1
InChIKeyGCYHIJSKROXMKP-CMXBXVFLSA-N
MW384.65 g/mol
LogP7.27
Rot. Bonds13

About 1,3-dioxane;(2R,3S)-3-heptyl-2-octyloxane

1,3-dioxane;(2R,3S)-3-heptyl-2-octyloxane (PubChem CID 68581561) has the molecular formula C24H48O3 and a molecular weight of 384.65 g/mol. Its IUPAC name is 1,3-dioxane;(2R,3S)-3-heptyl-2-octyloxane.

Molecular Properties

Compound Name1,3-dioxane;(2R,3S)-3-heptyl-2-octyloxane
PubChem CID68581561
Molecular FormulaC24H48O3
Molecular Weight384.65 g/mol
Exact Mass384.36
IUPAC Name1,3-dioxane;(2R,3S)-3-heptyl-2-octyloxane
SMILESC1COCOC1.CCCCCCCC[C@H]1OCCC[C@@H]1CCCCCCC
InChIInChI=1S/C20H40O.C4H8O2/c1-3-5-7-9-11-13-17-20-19(16-14-18-21-20)15-12-10-8-6-4-2;1-2-5-4-6-3-1/h19-20H,3-18H2,1-2H3;1-4H2/t19-,20+;/m0./s1
InChIKeyGCYHIJSKROXMKP-CMXBXVFLSA-N
XLogP7.27
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 57.27
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxane;(2R,3S)-3-heptyl-2-octyloxane?
The IUPAC name of 1,3-dioxane;(2R,3S)-3-heptyl-2-octyloxane (CID 68581561) is 1,3-dioxane;(2R,3S)-3-heptyl-2-octyloxane.
What is the SMILES notation for 1,3-dioxane;(2R,3S)-3-heptyl-2-octyloxane?
The canonical SMILES for 1,3-dioxane;(2R,3S)-3-heptyl-2-octyloxane is C1COCOC1.CCCCCCCC[C@H]1OCCC[C@@H]1CCCCCCC.
What is the InChIKey of 1,3-dioxane;(2R,3S)-3-heptyl-2-octyloxane?
The InChIKey is GCYHIJSKROXMKP-CMXBXVFLSA-N. The full InChI is InChI=1S/C20H40O.C4H8O2/c1-3-5-7-9-11-13-17-20-19(16-14-18-21-20)15-12-10-8-6-4-2;1-2-5-4-6-3-1/h19-20H,3-18H2,1-2H3;1-4H2/t19-,20+;/m0./s1.
What are the key properties of 1,3-dioxane;(2R,3S)-3-heptyl-2-octyloxane?
1,3-dioxane;(2R,3S)-3-heptyl-2-octyloxane has a molecular weight of 384.65 g/mol, XLogP of 7.27, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxane;(2R,3S)-3-heptyl-2-octyloxane is sourced from PubChem (CID 68581561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).