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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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).