[(2S,4S,6S)-2-tert-butyl-6-hexyl-1,3-dioxan-4-yl] acetate

C16H30O4 — CID 10016861

IUPAC[(2S,4S,6S)-2-tert-butyl-6-hexyl-1,3-dioxan-4-yl] acetate
SMILESCCCCCC[C@H]1C[C@H](OC(C)=O)O[C@@H](C(C)(C)C)O1
InChIInChI=1S/C16H30O4/c1-6-7-8-9-10-13-11-14(18-12(2)17)20-15(19-13)16(3,4)5/h13-15H,6-11H2,1-5H3/t13-,14+,15-/m0/s1
InChIKeyPKJNJKDAADTQSF-ZNMIVQPWSA-N
MW286.41 g/mol
LogP4.02
Rot. Bonds6

About [(2S,4S,6S)-2-tert-butyl-6-hexyl-1,3-dioxan-4-yl] acetate

[(2S,4S,6S)-2-tert-butyl-6-hexyl-1,3-dioxan-4-yl] acetate (PubChem CID 10016861) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is [(2S,4S,6S)-2-tert-butyl-6-hexyl-1,3-dioxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,4S,6S)-2-tert-butyl-6-hexyl-1,3-dioxan-4-yl] acetate
PubChem CID10016861
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name[(2S,4S,6S)-2-tert-butyl-6-hexyl-1,3-dioxan-4-yl] acetate
SMILESCCCCCC[C@H]1C[C@H](OC(C)=O)O[C@@H](C(C)(C)C)O1
InChIInChI=1S/C16H30O4/c1-6-7-8-9-10-13-11-14(18-12(2)17)20-15(19-13)16(3,4)5/h13-15H,6-11H2,1-5H3/t13-,14+,15-/m0/s1
InChIKeyPKJNJKDAADTQSF-ZNMIVQPWSA-N
XLogP4.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(2S,4S,6S)-2-tert-butyl-6-hexyl-1,3-dioxan-4-yl] acetate?
The IUPAC name of [(2S,4S,6S)-2-tert-butyl-6-hexyl-1,3-dioxan-4-yl] acetate (CID 10016861) is [(2S,4S,6S)-2-tert-butyl-6-hexyl-1,3-dioxan-4-yl] acetate.
What is the SMILES notation for [(2S,4S,6S)-2-tert-butyl-6-hexyl-1,3-dioxan-4-yl] acetate?
The canonical SMILES for [(2S,4S,6S)-2-tert-butyl-6-hexyl-1,3-dioxan-4-yl] acetate is CCCCCC[C@H]1C[C@H](OC(C)=O)O[C@@H](C(C)(C)C)O1.
What is the InChIKey of [(2S,4S,6S)-2-tert-butyl-6-hexyl-1,3-dioxan-4-yl] acetate?
The InChIKey is PKJNJKDAADTQSF-ZNMIVQPWSA-N. The full InChI is InChI=1S/C16H30O4/c1-6-7-8-9-10-13-11-14(18-12(2)17)20-15(19-13)16(3,4)5/h13-15H,6-11H2,1-5H3/t13-,14+,15-/m0/s1.
What are the key properties of [(2S,4S,6S)-2-tert-butyl-6-hexyl-1,3-dioxan-4-yl] acetate?
[(2S,4S,6S)-2-tert-butyl-6-hexyl-1,3-dioxan-4-yl] acetate has a molecular weight of 286.41 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,6S)-2-tert-butyl-6-hexyl-1,3-dioxan-4-yl] acetate is sourced from PubChem (CID 10016861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).