dimethyl 3-oxopentanedioate;methanol;methyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate

C17H26O11 — CID 161259131

IUPACdimethyl 3-oxopentanedioate;methanol;methyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate
SMILESCO.COC(=O)CC(=O)CC(=O)OC.COC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C9H12O5.C7H10O5.CH4O/c1-9(2)13-6(4-7(10)12-3)5-8(11)14-9;1-11-6(9)3-5(8)4-7(10)12-2;1-2/h5H,4H2,1-3H3;3-4H2,1-2H3;2H,1H3
InChIKeyVCIAKONGLSUKQG-UHFFFAOYSA-N
MW406.38 g/mol
LogP0.03
Rot. Bonds6

About dimethyl 3-oxopentanedioate;methanol;methyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate

dimethyl 3-oxopentanedioate;methanol;methyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate (PubChem CID 161259131) has the molecular formula C17H26O11 and a molecular weight of 406.38 g/mol. Its IUPAC name is dimethyl 3-oxopentanedioate;methanol;methyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate.

Molecular Properties

Compound Namedimethyl 3-oxopentanedioate;methanol;methyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate
PubChem CID161259131
Molecular FormulaC17H26O11
Molecular Weight406.38 g/mol
Exact Mass406.15
IUPAC Namedimethyl 3-oxopentanedioate;methanol;methyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate
SMILESCO.COC(=O)CC(=O)CC(=O)OC.COC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C9H12O5.C7H10O5.CH4O/c1-9(2)13-6(4-7(10)12-3)5-8(11)14-9;1-11-6(9)3-5(8)4-7(10)12-2;1-2/h5H,4H2,1-3H3;3-4H2,1-2H3;2H,1H3
InChIKeyVCIAKONGLSUKQG-UHFFFAOYSA-N
XLogP0.03
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.38
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 3-oxopentanedioate;methanol;methyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4Z)-6-{[4-(2,2-dimethyl-6-oxo-2,6-dihydro-1,3-dioxin-4-yl)-3-oxobutanoyl]oxy}-4-methylhex-4-enoate
CID 102131824
(2,6-dioxo-3H-pyran-4-yl) acetate;3-oxopentanedioic acid
CID 158878891
tert-butyl (3S)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-hydroxybutanoate
CID 12038447
Methyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
CID 57380037
methyl (Z)-6-((4-(2,2-dimethyl-4-oxo-4H-1,3-dioxin-6-yl)-3-oxobutanoyl)oxy)-4-methylhex-4-enoate
CID 156597019
Methyl 6-[4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoyl]oxy-4-methylhex-4-enoate
CID 169544082

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-oxopentanedioate;methanol;methyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate?
The IUPAC name of dimethyl 3-oxopentanedioate;methanol;methyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate (CID 161259131) is dimethyl 3-oxopentanedioate;methanol;methyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate.
What is the SMILES notation for dimethyl 3-oxopentanedioate;methanol;methyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate?
The canonical SMILES for dimethyl 3-oxopentanedioate;methanol;methyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate is CO.COC(=O)CC(=O)CC(=O)OC.COC(=O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of dimethyl 3-oxopentanedioate;methanol;methyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate?
The InChIKey is VCIAKONGLSUKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5.C7H10O5.CH4O/c1-9(2)13-6(4-7(10)12-3)5-8(11)14-9;1-11-6(9)3-5(8)4-7(10)12-2;1-2/h5H,4H2,1-3H3;3-4H2,1-2H3;2H,1H3.
What are the key properties of dimethyl 3-oxopentanedioate;methanol;methyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate?
dimethyl 3-oxopentanedioate;methanol;methyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate has a molecular weight of 406.38 g/mol, XLogP of 0.03, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-oxopentanedioate;methanol;methyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate is sourced from PubChem (CID 161259131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).