1,1-diethoxyethane;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-aminobenzoate;ethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate

C37H50N2O14 — CID 161082697

IUPAC1,1-diethoxyethane;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-aminobenzoate;ethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
SMILESCC1(C)OC(=O)CC(=O)O1.CCOC(=O)c1cccc(N)c1.CCOC(=O)c1ccccc1NC=C1C(=O)OC(C)(C)OC1=O.CCOC(C)OCC
InChIInChI=1S/C16H17NO6.C9H11NO2.C6H8O4.C6H14O2/c1-4-21-13(18)10-7-5-6-8-12(10)17-9-11-14(19)22-16(2,3)23-15(11)20;1-2-12-9(11)7-4-3-5-8(10)6-7;1-6(2)9-4(7)3-5(8)10-6;1-4-7-6(3)8-5-2/h5-9,17H,4H2,1-3H3;3-6H,2,10H2,1H3;3H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyUGCRFXDLCXPIQO-UHFFFAOYSA-N
MW746.81 g/mol
LogP5.06
Rot. Bonds10

About 1,1-diethoxyethane;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-aminobenzoate;ethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate

1,1-diethoxyethane;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-aminobenzoate;ethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate (PubChem CID 161082697) has the molecular formula C37H50N2O14 and a molecular weight of 746.81 g/mol. Its IUPAC name is 1,1-diethoxyethane;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-aminobenzoate;ethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate.

Molecular Properties

Compound Name1,1-diethoxyethane;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-aminobenzoate;ethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
PubChem CID161082697
Molecular FormulaC37H50N2O14
Molecular Weight746.81 g/mol
Exact Mass746.33
IUPAC Name1,1-diethoxyethane;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-aminobenzoate;ethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
SMILESCC1(C)OC(=O)CC(=O)O1.CCOC(=O)c1cccc(N)c1.CCOC(=O)c1ccccc1NC=C1C(=O)OC(C)(C)OC1=O.CCOC(C)OCC
InChIInChI=1S/C16H17NO6.C9H11NO2.C6H8O4.C6H14O2/c1-4-21-13(18)10-7-5-6-8-12(10)17-9-11-14(19)22-16(2,3)23-15(11)20;1-2-12-9(11)7-4-3-5-8(10)6-7;1-6(2)9-4(7)3-5(8)10-6;1-4-7-6(3)8-5-2/h5-9,17H,4H2,1-3H3;3-6H,2,10H2,1H3;3H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyUGCRFXDLCXPIQO-UHFFFAOYSA-N
XLogP5.06
TPSA214.31 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.81
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,1-diethoxyethane;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-aminobenzoate;ethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethane;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-aminobenzoate;ethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate?
The IUPAC name of 1,1-diethoxyethane;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-aminobenzoate;ethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate (CID 161082697) is 1,1-diethoxyethane;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-aminobenzoate;ethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate.
What is the SMILES notation for 1,1-diethoxyethane;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-aminobenzoate;ethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate?
The canonical SMILES for 1,1-diethoxyethane;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-aminobenzoate;ethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate is CC1(C)OC(=O)CC(=O)O1.CCOC(=O)c1cccc(N)c1.CCOC(=O)c1ccccc1NC=C1C(=O)OC(C)(C)OC1=O.CCOC(C)OCC.
What is the InChIKey of 1,1-diethoxyethane;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-aminobenzoate;ethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate?
The InChIKey is UGCRFXDLCXPIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6.C9H11NO2.C6H8O4.C6H14O2/c1-4-21-13(18)10-7-5-6-8-12(10)17-9-11-14(19)22-16(2,3)23-15(11)20;1-2-12-9(11)7-4-3-5-8(10)6-7;1-6(2)9-4(7)3-5(8)10-6;1-4-7-6(3)8-5-2/h5-9,17H,4H2,1-3H3;3-6H,2,10H2,1H3;3H2,1-2H3;6H,4-5H2,1-3H3.
What are the key properties of 1,1-diethoxyethane;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-aminobenzoate;ethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate?
1,1-diethoxyethane;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-aminobenzoate;ethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate has a molecular weight of 746.81 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-aminobenzoate;ethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate is sourced from PubChem (CID 161082697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).