(4S,6R)-4-hexyl-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane

C15H28O2 — CID 134905780

IUPAC(4S,6R)-4-hexyl-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane
SMILESC=CC[C@@H]1C[C@H](CCCCCC)OC(C)(C)O1
InChIInChI=1S/C15H28O2/c1-5-7-8-9-11-14-12-13(10-6-2)16-15(3,4)17-14/h6,13-14H,2,5,7-12H2,1,3-4H3/t13-,14+/m1/s1
InChIKeyZABVJQPECJXPAS-KGLIPLIRSA-N
MW240.39 g/mol
LogP4.44
Rot. Bonds7

About (4S,6R)-4-hexyl-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane

(4S,6R)-4-hexyl-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane (PubChem CID 134905780) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is (4S,6R)-4-hexyl-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane.

Molecular Properties

Compound Name(4S,6R)-4-hexyl-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane
PubChem CID134905780
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name(4S,6R)-4-hexyl-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane
SMILESC=CC[C@@H]1C[C@H](CCCCCC)OC(C)(C)O1
InChIInChI=1S/C15H28O2/c1-5-7-8-9-11-14-12-13(10-6-2)16-15(3,4)17-14/h6,13-14H,2,5,7-12H2,1,3-4H3/t13-,14+/m1/s1
InChIKeyZABVJQPECJXPAS-KGLIPLIRSA-N
XLogP4.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-hexyl-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane?
The IUPAC name of (4S,6R)-4-hexyl-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane (CID 134905780) is (4S,6R)-4-hexyl-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane.
What is the SMILES notation for (4S,6R)-4-hexyl-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane?
The canonical SMILES for (4S,6R)-4-hexyl-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane is C=CC[C@@H]1C[C@H](CCCCCC)OC(C)(C)O1.
What is the InChIKey of (4S,6R)-4-hexyl-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane?
The InChIKey is ZABVJQPECJXPAS-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H28O2/c1-5-7-8-9-11-14-12-13(10-6-2)16-15(3,4)17-14/h6,13-14H,2,5,7-12H2,1,3-4H3/t13-,14+/m1/s1.
What are the key properties of (4S,6R)-4-hexyl-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane?
(4S,6R)-4-hexyl-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane has a molecular weight of 240.39 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-hexyl-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane is sourced from PubChem (CID 134905780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).