1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate

C16H28O6 — CID 59790513

IUPAC1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCC(C)O)C(=O)OCC1CO1
InChIInChI=1S/C16H28O6/c1-6-16(5,14(19)22-9-12-8-20-12)10-15(3,4)13(18)21-7-11(2)17/h11-12,17H,6-10H2,1-5H3
InChIKeyUIOBIQWUHAQMMI-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.68
Rot. Bonds9

About 1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate

1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 59790513) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is 1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID59790513
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCC(C)O)C(=O)OCC1CO1
InChIInChI=1S/C16H28O6/c1-6-16(5,14(19)22-9-12-8-20-12)10-15(3,4)13(18)21-7-11(2)17/h11-12,17H,6-10H2,1-5H3
InChIKeyUIOBIQWUHAQMMI-UHFFFAOYSA-N
XLogP1.68
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875
1-O-(oxiran-2-ylmethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 122605121
1-O-[3-[(E)-4-(3,4-dihydroxyphenyl)but-3-enoyl]oxy-2-hydroxypropyl] 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 129174189
1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-hexyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;N'-methylethane-1,2-diamine
CID 158342239
oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate
CID 58610629
1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-(2-methylpropyl) 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;2-methylpropyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 161006382
5-O-(2-hydroxyethyl) 7-O-[2-hydroxy-3-[2-(4-hydroxyphenoxy)acetyl]oxypropyl] 3-O-methyl 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate
CID 21337917
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-benzoyl-2-methylbutyl)-2,4,4-trimethylpentanedioate
CID 23391469
icosakis(2,3-dihydroxypropyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 167427928
acetic acid;(3-acetyloxy-2-hydroxypropyl) 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate;oxiran-2-ylmethyl 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate
CID 158389619
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
5-O-tert-butyl 1-O-[3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-tert-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate;3,7-dihydroxynaphthalene-2-carboxylic acid
CID 158265397

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate (CID 59790513) is 1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OCC(C)O)C(=O)OCC1CO1.
What is the InChIKey of 1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is UIOBIQWUHAQMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6/c1-6-16(5,14(19)22-9-12-8-20-12)10-15(3,4)13(18)21-7-11(2)17/h11-12,17H,6-10H2,1-5H3.
What are the key properties of 1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 316.39 g/mol, XLogP of 1.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 59790513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).