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

C17H30O4 — CID 11174033

IUPACmethyl 2-[(3R,6S)-4,6-diethyl-6-hexyl-3H-1,2-dioxin-3-yl]acetate
SMILESCCCCCC[C@@]1(CC)C=C(CC)[C@@H](CC(=O)OC)OO1
InChIInChI=1S/C17H30O4/c1-5-8-9-10-11-17(7-3)13-14(6-2)15(20-21-17)12-16(18)19-4/h13,15H,5-12H2,1-4H3/t15-,17+/m1/s1
InChIKeyDVGHMGSERXEMNQ-WBVHZDCISA-N
MW298.42 g/mol
LogP4.34
Rot. Bonds9

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

methyl 2-[(3R,6S)-4,6-diethyl-6-hexyl-3H-1,2-dioxin-3-yl]acetate (PubChem CID 11174033) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is methyl 2-[(3R,6S)-4,6-diethyl-6-hexyl-3H-1,2-dioxin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,6S)-4,6-diethyl-6-hexyl-3H-1,2-dioxin-3-yl]acetate
PubChem CID11174033
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Namemethyl 2-[(3R,6S)-4,6-diethyl-6-hexyl-3H-1,2-dioxin-3-yl]acetate
SMILESCCCCCC[C@@]1(CC)C=C(CC)[C@@H](CC(=O)OC)OO1
InChIInChI=1S/C17H30O4/c1-5-8-9-10-11-17(7-3)13-14(6-2)15(20-21-17)12-16(18)19-4/h13,15H,5-12H2,1-4H3/t15-,17+/m1/s1
InChIKeyDVGHMGSERXEMNQ-WBVHZDCISA-N
XLogP4.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.34
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-hexyl-3H-1,2-dioxin-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,6S)-4,6-diethyl-6-hexyl-3H-1,2-dioxin-3-yl]acetate (CID 11174033) is methyl 2-[(3R,6S)-4,6-diethyl-6-hexyl-3H-1,2-dioxin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,6S)-4,6-diethyl-6-hexyl-3H-1,2-dioxin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,6S)-4,6-diethyl-6-hexyl-3H-1,2-dioxin-3-yl]acetate is CCCCCC[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-hexyl-3H-1,2-dioxin-3-yl]acetate?
The InChIKey is DVGHMGSERXEMNQ-WBVHZDCISA-N. The full InChI is InChI=1S/C17H30O4/c1-5-8-9-10-11-17(7-3)13-14(6-2)15(20-21-17)12-16(18)19-4/h13,15H,5-12H2,1-4H3/t15-,17+/m1/s1.
What are the key properties of methyl 2-[(3R,6S)-4,6-diethyl-6-hexyl-3H-1,2-dioxin-3-yl]acetate?
methyl 2-[(3R,6S)-4,6-diethyl-6-hexyl-3H-1,2-dioxin-3-yl]acetate has a molecular weight of 298.42 g/mol, XLogP of 4.34, 9 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-hexyl-3H-1,2-dioxin-3-yl]acetate is sourced from PubChem (CID 11174033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).