methyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(2S)-2-ethylhexyl]dioxan-3-yl]acetate

C19H36O4 — CID 118711421

IUPACmethyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(2S)-2-ethylhexyl]dioxan-3-yl]acetate
SMILESCCCC[C@H](CC)C[C@@]1(CC)C[C@H](CC)[C@H](CC(=O)OC)OO1
InChIInChI=1S/C19H36O4/c1-6-10-11-15(7-2)13-19(9-4)14-16(8-3)17(22-23-19)12-18(20)21-5/h15-17H,6-14H2,1-5H3/t15-,16-,17-,19-/m0/s1
InChIKeyOIIWCRQNPNERAL-DWRORGKVSA-N
MW328.49 g/mol
LogP5.05
Rot. Bonds10

About methyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(2S)-2-ethylhexyl]dioxan-3-yl]acetate

methyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(2S)-2-ethylhexyl]dioxan-3-yl]acetate (PubChem CID 118711421) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is methyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(2S)-2-ethylhexyl]dioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(2S)-2-ethylhexyl]dioxan-3-yl]acetate
PubChem CID118711421
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Namemethyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(2S)-2-ethylhexyl]dioxan-3-yl]acetate
SMILESCCCC[C@H](CC)C[C@@]1(CC)C[C@H](CC)[C@H](CC(=O)OC)OO1
InChIInChI=1S/C19H36O4/c1-6-10-11-15(7-2)13-19(9-4)14-16(8-3)17(22-23-19)12-18(20)21-5/h15-17H,6-14H2,1-5H3/t15-,16-,17-,19-/m0/s1
InChIKeyOIIWCRQNPNERAL-DWRORGKVSA-N
XLogP5.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(2S)-2-ethylhexyl]dioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(2S)-2-ethylhexyl]dioxan-3-yl]acetate (CID 118711421) is methyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(2S)-2-ethylhexyl]dioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(2S)-2-ethylhexyl]dioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(2S)-2-ethylhexyl]dioxan-3-yl]acetate is CCCC[C@H](CC)C[C@@]1(CC)C[C@H](CC)[C@H](CC(=O)OC)OO1.
What is the InChIKey of methyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(2S)-2-ethylhexyl]dioxan-3-yl]acetate?
The InChIKey is OIIWCRQNPNERAL-DWRORGKVSA-N. The full InChI is InChI=1S/C19H36O4/c1-6-10-11-15(7-2)13-19(9-4)14-16(8-3)17(22-23-19)12-18(20)21-5/h15-17H,6-14H2,1-5H3/t15-,16-,17-,19-/m0/s1.
What are the key properties of methyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(2S)-2-ethylhexyl]dioxan-3-yl]acetate?
methyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(2S)-2-ethylhexyl]dioxan-3-yl]acetate has a molecular weight of 328.49 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(2S)-2-ethylhexyl]dioxan-3-yl]acetate is sourced from PubChem (CID 118711421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).