1-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]propan-1-one

C16H30O3 — CID 10849678

IUPAC1-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]propan-1-one
SMILESCCCCCC[C@H]1C[C@H](C(=O)CC)O[C@@H](C(C)C)O1
InChIInChI=1S/C16H30O3/c1-5-7-8-9-10-13-11-15(14(17)6-2)19-16(18-13)12(3)4/h12-13,15-16H,5-11H2,1-4H3/t13-,15+,16-/m0/s1
InChIKeyJNNHIEICCDWQPE-IMJJTQAJSA-N
MW270.41 g/mol
LogP4.09
Rot. Bonds8

About 1-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]propan-1-one

1-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]propan-1-one (PubChem CID 10849678) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is 1-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]propan-1-one
PubChem CID10849678
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name1-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]propan-1-one
SMILESCCCCCC[C@H]1C[C@H](C(=O)CC)O[C@@H](C(C)C)O1
InChIInChI=1S/C16H30O3/c1-5-7-8-9-10-13-11-15(14(17)6-2)19-16(18-13)12(3)4/h12-13,15-16H,5-11H2,1-4H3/t13-,15+,16-/m0/s1
InChIKeyJNNHIEICCDWQPE-IMJJTQAJSA-N
XLogP4.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 54.09
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-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]propan-1-one?
The IUPAC name of 1-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]propan-1-one (CID 10849678) is 1-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]propan-1-one?
The canonical SMILES for 1-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]propan-1-one is CCCCCC[C@H]1C[C@H](C(=O)CC)O[C@@H](C(C)C)O1.
What is the InChIKey of 1-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]propan-1-one?
The InChIKey is JNNHIEICCDWQPE-IMJJTQAJSA-N. The full InChI is InChI=1S/C16H30O3/c1-5-7-8-9-10-13-11-15(14(17)6-2)19-16(18-13)12(3)4/h12-13,15-16H,5-11H2,1-4H3/t13-,15+,16-/m0/s1.
What are the key properties of 1-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]propan-1-one?
1-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]propan-1-one has a molecular weight of 270.41 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]propan-1-one is sourced from PubChem (CID 10849678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).