ethyl 2-(hydroxymethyl)-2-methyl-3-(3-methylbutoxycarbonyloxy)propanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;methane;3-methylbutan-1-ol

C27H52O12 — CID 159856778

IUPACethyl 2-(hydroxymethyl)-2-methyl-3-(3-methylbutoxycarbonyloxy)propanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;methane;3-methylbutan-1-ol
SMILESC.CC(C)CCO.CCOC(=O)C(C)(CO)COC(=O)OCCC(C)C.CCOC(=O)C1(C)COC(=O)OC1
InChIInChI=1S/C13H24O6.C8H12O5.C5H12O.CH4/c1-5-17-11(15)13(4,8-14)9-19-12(16)18-7-6-10(2)3;1-3-11-6(9)8(2)4-12-7(10)13-5-8;1-5(2)3-4-6;/h10,14H,5-9H2,1-4H3;3-5H2,1-2H3;5-6H,3-4H2,1-2H3;1H4
InChIKeyNQQAAQLDCHDFEB-UHFFFAOYSA-N
MW568.70 g/mol
LogP4.13
Rot. Bonds12

About ethyl 2-(hydroxymethyl)-2-methyl-3-(3-methylbutoxycarbonyloxy)propanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;methane;3-methylbutan-1-ol

ethyl 2-(hydroxymethyl)-2-methyl-3-(3-methylbutoxycarbonyloxy)propanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;methane;3-methylbutan-1-ol (PubChem CID 159856778) has the molecular formula C27H52O12 and a molecular weight of 568.70 g/mol. Its IUPAC name is ethyl 2-(hydroxymethyl)-2-methyl-3-(3-methylbutoxycarbonyloxy)propanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;methane;3-methylbutan-1-ol.

Molecular Properties

Compound Nameethyl 2-(hydroxymethyl)-2-methyl-3-(3-methylbutoxycarbonyloxy)propanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;methane;3-methylbutan-1-ol
PubChem CID159856778
Molecular FormulaC27H52O12
Molecular Weight568.70 g/mol
Exact Mass568.35
IUPAC Nameethyl 2-(hydroxymethyl)-2-methyl-3-(3-methylbutoxycarbonyloxy)propanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;methane;3-methylbutan-1-ol
SMILESC.CC(C)CCO.CCOC(=O)C(C)(CO)COC(=O)OCCC(C)C.CCOC(=O)C1(C)COC(=O)OC1
InChIInChI=1S/C13H24O6.C8H12O5.C5H12O.CH4/c1-5-17-11(15)13(4,8-14)9-19-12(16)18-7-6-10(2)3;1-3-11-6(9)8(2)4-12-7(10)13-5-8;1-5(2)3-4-6;/h10,14H,5-9H2,1-4H3;3-5H2,1-2H3;5-6H,3-4H2,1-2H3;1H4
InChIKeyNQQAAQLDCHDFEB-UHFFFAOYSA-N
XLogP4.13
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(acetyloxymethyl)-2-methyl-3-(5-methyl-3-phenylheptoxy)carbonyloxypropanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-3-phenylheptan-1-ol
CID 159476608
bis(ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate);phenylmethanol;prop-2-enyl 2-[[3-ethoxy-2-methyl-3-oxo-2-(phenylmethoxycarbonyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate
CID 163575072
2-methoxyethanol;(2,3,4,5,6-pentafluorophenyl) 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate;(2,3,4,5,6-pentafluorophenyl) 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 162034944
bis(ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate);oxiran-2-ylmethyl 2-[[3-ethoxy-2-methyl-3-oxo-2-(phenylmethoxycarbonyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate;phenylmethanol;propane;prop-2-enyl 2-[[3-ethoxy-2-methyl-3-oxo-2-(phenylmethoxycarbonyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate
CID 161357161
5-acetyl-5-methyl-1,3-dioxan-2-one;ethane-1,2-diol;2-[2-(hydroxymethyl)-2-methyl-3-oxobutoxy]carbonyloxyethyl [2-(hydroxymethyl)-2-methyl-3-oxobutyl] carbonate;methane;(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 169430300
(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoate
CID 59779917
2-(2-ethoxyethoxy)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 175304446
2-aminoethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 89434638
ethyl 2-(hydroxymethyl)-2-methyl-3-[2-(3-oxopropoxy)ethoxycarbonyloxy]propanoate
CID 58312472
[2-[[2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxymethyl]-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-methyl-3-oxopropyl] 4-bromo-2,2-dimethyl-4-phenylbutanoate;[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 16-bromo-4,6,8,10,12,14,16-heptakis-phenylhexadecanoate;methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 160962020
2-(2-methoxyethoxy)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 59608821
2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 118944076

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(hydroxymethyl)-2-methyl-3-(3-methylbutoxycarbonyloxy)propanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;methane;3-methylbutan-1-ol?
The IUPAC name of ethyl 2-(hydroxymethyl)-2-methyl-3-(3-methylbutoxycarbonyloxy)propanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;methane;3-methylbutan-1-ol (CID 159856778) is ethyl 2-(hydroxymethyl)-2-methyl-3-(3-methylbutoxycarbonyloxy)propanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;methane;3-methylbutan-1-ol.
What is the SMILES notation for ethyl 2-(hydroxymethyl)-2-methyl-3-(3-methylbutoxycarbonyloxy)propanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;methane;3-methylbutan-1-ol?
The canonical SMILES for ethyl 2-(hydroxymethyl)-2-methyl-3-(3-methylbutoxycarbonyloxy)propanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;methane;3-methylbutan-1-ol is C.CC(C)CCO.CCOC(=O)C(C)(CO)COC(=O)OCCC(C)C.CCOC(=O)C1(C)COC(=O)OC1.
What is the InChIKey of ethyl 2-(hydroxymethyl)-2-methyl-3-(3-methylbutoxycarbonyloxy)propanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;methane;3-methylbutan-1-ol?
The InChIKey is NQQAAQLDCHDFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O6.C8H12O5.C5H12O.CH4/c1-5-17-11(15)13(4,8-14)9-19-12(16)18-7-6-10(2)3;1-3-11-6(9)8(2)4-12-7(10)13-5-8;1-5(2)3-4-6;/h10,14H,5-9H2,1-4H3;3-5H2,1-2H3;5-6H,3-4H2,1-2H3;1H4.
What are the key properties of ethyl 2-(hydroxymethyl)-2-methyl-3-(3-methylbutoxycarbonyloxy)propanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;methane;3-methylbutan-1-ol?
ethyl 2-(hydroxymethyl)-2-methyl-3-(3-methylbutoxycarbonyloxy)propanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;methane;3-methylbutan-1-ol has a molecular weight of 568.70 g/mol, XLogP of 4.13, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(hydroxymethyl)-2-methyl-3-(3-methylbutoxycarbonyloxy)propanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;methane;3-methylbutan-1-ol is sourced from PubChem (CID 159856778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).