methyl 2-[(3R,6S)-4,6-diethyl-6-pentyl-3H-1,2-dioxin-3-yl]acetate

C16H28O4 — CID 11369629

IUPACmethyl 2-[(3R,6S)-4,6-diethyl-6-pentyl-3H-1,2-dioxin-3-yl]acetate
SMILESCCCCC[C@@]1(CC)C=C(CC)[C@@H](CC(=O)OC)OO1
InChIInChI=1S/C16H28O4/c1-5-8-9-10-16(7-3)12-13(6-2)14(19-20-16)11-15(17)18-4/h12,14H,5-11H2,1-4H3/t14-,16+/m1/s1
InChIKeyGPYRVTKLZXIKRF-ZBFHGGJFSA-N
MW284.40 g/mol
LogP3.95
Rot. Bonds8

About methyl 2-[(3R,6S)-4,6-diethyl-6-pentyl-3H-1,2-dioxin-3-yl]acetate

methyl 2-[(3R,6S)-4,6-diethyl-6-pentyl-3H-1,2-dioxin-3-yl]acetate (PubChem CID 11369629) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is methyl 2-[(3R,6S)-4,6-diethyl-6-pentyl-3H-1,2-dioxin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,6S)-4,6-diethyl-6-pentyl-3H-1,2-dioxin-3-yl]acetate
PubChem CID11369629
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namemethyl 2-[(3R,6S)-4,6-diethyl-6-pentyl-3H-1,2-dioxin-3-yl]acetate
SMILESCCCCC[C@@]1(CC)C=C(CC)[C@@H](CC(=O)OC)OO1
InChIInChI=1S/C16H28O4/c1-5-8-9-10-16(7-3)12-13(6-2)14(19-20-16)11-15(17)18-4/h12,14H,5-11H2,1-4H3/t14-,16+/m1/s1
InChIKeyGPYRVTKLZXIKRF-ZBFHGGJFSA-N
XLogP3.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.95
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 methyl 2-[(3R,6S)-4,6-diethyl-6-pentyl-3H-1,2-dioxin-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,6S)-4,6-diethyl-6-pentyl-3H-1,2-dioxin-3-yl]acetate (CID 11369629) is methyl 2-[(3R,6S)-4,6-diethyl-6-pentyl-3H-1,2-dioxin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,6S)-4,6-diethyl-6-pentyl-3H-1,2-dioxin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,6S)-4,6-diethyl-6-pentyl-3H-1,2-dioxin-3-yl]acetate is CCCCC[C@@]1(CC)C=C(CC)[C@@H](CC(=O)OC)OO1.
What is the InChIKey of methyl 2-[(3R,6S)-4,6-diethyl-6-pentyl-3H-1,2-dioxin-3-yl]acetate?
The InChIKey is GPYRVTKLZXIKRF-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-8-9-10-16(7-3)12-13(6-2)14(19-20-16)11-15(17)18-4/h12,14H,5-11H2,1-4H3/t14-,16+/m1/s1.
What are the key properties of methyl 2-[(3R,6S)-4,6-diethyl-6-pentyl-3H-1,2-dioxin-3-yl]acetate?
methyl 2-[(3R,6S)-4,6-diethyl-6-pentyl-3H-1,2-dioxin-3-yl]acetate has a molecular weight of 284.40 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,6S)-4,6-diethyl-6-pentyl-3H-1,2-dioxin-3-yl]acetate is sourced from PubChem (CID 11369629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).