ethyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate

C19H34O4 — CID 44575470

IUPACethyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate
SMILESCCCC[C@H](C)CC1(CC)C=C(CC)C(CC(=O)OCC)OO1
InChIInChI=1S/C19H34O4/c1-6-10-11-15(5)13-19(8-3)14-16(7-2)17(22-23-19)12-18(20)21-9-4/h14-15,17H,6-13H2,1-5H3/t15-,17?,19?/m0/s1
InChIKeyYADXRWVJOHJGHS-DMKPSLHHSA-N
MW326.48 g/mol
LogP4.97
Rot. Bonds10

About ethyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate

ethyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate (PubChem CID 44575470) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is ethyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate
PubChem CID44575470
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Nameethyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate
SMILESCCCC[C@H](C)CC1(CC)C=C(CC)C(CC(=O)OCC)OO1
InChIInChI=1S/C19H34O4/c1-6-10-11-15(5)13-19(8-3)14-16(7-2)17(22-23-19)12-18(20)21-9-4/h14-15,17H,6-13H2,1-5H3/t15-,17?,19?/m0/s1
InChIKeyYADXRWVJOHJGHS-DMKPSLHHSA-N
XLogP4.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate?
The IUPAC name of ethyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate (CID 44575470) is ethyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate?
The canonical SMILES for ethyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate is CCCC[C@H](C)CC1(CC)C=C(CC)C(CC(=O)OCC)OO1.
What is the InChIKey of ethyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate?
The InChIKey is YADXRWVJOHJGHS-DMKPSLHHSA-N. The full InChI is InChI=1S/C19H34O4/c1-6-10-11-15(5)13-19(8-3)14-16(7-2)17(22-23-19)12-18(20)21-9-4/h14-15,17H,6-13H2,1-5H3/t15-,17?,19?/m0/s1.
What are the key properties of ethyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate?
ethyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate has a molecular weight of 326.48 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate is sourced from PubChem (CID 44575470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).