2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]ethyl acetate

C13H22O4 — CID 53319982

IUPAC2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]ethyl acetate
SMILESCCCCC[C@H]1C=C[C@@H](CCOC(C)=O)OO1
InChIInChI=1S/C13H22O4/c1-3-4-5-6-12-7-8-13(17-16-12)9-10-15-11(2)14/h7-8,12-13H,3-6,9-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyUPWLGOMLGWNNOJ-STQMWFEESA-N
MW242.31 g/mol
LogP2.78
Rot. Bonds7

About 2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]ethyl acetate

2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]ethyl acetate (PubChem CID 53319982) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]ethyl acetate
PubChem CID53319982
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]ethyl acetate
SMILESCCCCC[C@H]1C=C[C@@H](CCOC(C)=O)OO1
InChIInChI=1S/C13H22O4/c1-3-4-5-6-12-7-8-13(17-16-12)9-10-15-11(2)14/h7-8,12-13H,3-6,9-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyUPWLGOMLGWNNOJ-STQMWFEESA-N
XLogP2.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]ethyl acetate?
The IUPAC name of 2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]ethyl acetate (CID 53319982) is 2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]ethyl acetate.
What is the SMILES notation for 2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]ethyl acetate?
The canonical SMILES for 2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]ethyl acetate is CCCCC[C@H]1C=C[C@@H](CCOC(C)=O)OO1.
What is the InChIKey of 2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]ethyl acetate?
The InChIKey is UPWLGOMLGWNNOJ-STQMWFEESA-N. The full InChI is InChI=1S/C13H22O4/c1-3-4-5-6-12-7-8-13(17-16-12)9-10-15-11(2)14/h7-8,12-13H,3-6,9-10H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]ethyl acetate?
2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]ethyl acetate has a molecular weight of 242.31 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]ethyl acetate is sourced from PubChem (CID 53319982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).