2,2-dimethyl-1,3-dioxane-4,6-dione;methanol;methyl 3-oxo-4-(4-phenylphenyl)butanoate;2-(4-phenylphenyl)acetic acid

C38H40O10 — CID 158381745

IUPAC2,2-dimethyl-1,3-dioxane-4,6-dione;methanol;methyl 3-oxo-4-(4-phenylphenyl)butanoate;2-(4-phenylphenyl)acetic acid
SMILESCC1(C)OC(=O)CC(=O)O1.CO.COC(=O)CC(=O)Cc1ccc(-c2ccccc2)cc1.O=C(O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H16O3.C14H12O2.C6H8O4.CH4O/c1-20-17(19)12-16(18)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14;15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-6(2)9-4(7)3-5(8)10-6;1-2/h2-10H,11-12H2,1H3;1-9H,10H2,(H,15,16);3H2,1-2H3;2H,1H3
InChIKeyGVWLBRXNFSMUMP-UHFFFAOYSA-N
MW656.73 g/mol
LogP5.83
Rot. Bonds8

About 2,2-dimethyl-1,3-dioxane-4,6-dione;methanol;methyl 3-oxo-4-(4-phenylphenyl)butanoate;2-(4-phenylphenyl)acetic acid

2,2-dimethyl-1,3-dioxane-4,6-dione;methanol;methyl 3-oxo-4-(4-phenylphenyl)butanoate;2-(4-phenylphenyl)acetic acid (PubChem CID 158381745) has the molecular formula C38H40O10 and a molecular weight of 656.73 g/mol. Its IUPAC name is 2,2-dimethyl-1,3-dioxane-4,6-dione;methanol;methyl 3-oxo-4-(4-phenylphenyl)butanoate;2-(4-phenylphenyl)acetic acid.

Molecular Properties

Compound Name2,2-dimethyl-1,3-dioxane-4,6-dione;methanol;methyl 3-oxo-4-(4-phenylphenyl)butanoate;2-(4-phenylphenyl)acetic acid
PubChem CID158381745
Molecular FormulaC38H40O10
Molecular Weight656.73 g/mol
Exact Mass656.26
IUPAC Name2,2-dimethyl-1,3-dioxane-4,6-dione;methanol;methyl 3-oxo-4-(4-phenylphenyl)butanoate;2-(4-phenylphenyl)acetic acid
SMILESCC1(C)OC(=O)CC(=O)O1.CO.COC(=O)CC(=O)Cc1ccc(-c2ccccc2)cc1.O=C(O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H16O3.C14H12O2.C6H8O4.CH4O/c1-20-17(19)12-16(18)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14;15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-6(2)9-4(7)3-5(8)10-6;1-2/h2-10H,11-12H2,1H3;1-9H,10H2,(H,15,16);3H2,1-2H3;2H,1H3
InChIKeyGVWLBRXNFSMUMP-UHFFFAOYSA-N
XLogP5.83
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.73
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1,3-dioxane-4,6-dione;methanol;methyl 3-oxo-4-(4-phenylphenyl)butanoate;2-(4-phenylphenyl)acetic acid?
The IUPAC name of 2,2-dimethyl-1,3-dioxane-4,6-dione;methanol;methyl 3-oxo-4-(4-phenylphenyl)butanoate;2-(4-phenylphenyl)acetic acid (CID 158381745) is 2,2-dimethyl-1,3-dioxane-4,6-dione;methanol;methyl 3-oxo-4-(4-phenylphenyl)butanoate;2-(4-phenylphenyl)acetic acid.
What is the SMILES notation for 2,2-dimethyl-1,3-dioxane-4,6-dione;methanol;methyl 3-oxo-4-(4-phenylphenyl)butanoate;2-(4-phenylphenyl)acetic acid?
The canonical SMILES for 2,2-dimethyl-1,3-dioxane-4,6-dione;methanol;methyl 3-oxo-4-(4-phenylphenyl)butanoate;2-(4-phenylphenyl)acetic acid is CC1(C)OC(=O)CC(=O)O1.CO.COC(=O)CC(=O)Cc1ccc(-c2ccccc2)cc1.O=C(O)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2,2-dimethyl-1,3-dioxane-4,6-dione;methanol;methyl 3-oxo-4-(4-phenylphenyl)butanoate;2-(4-phenylphenyl)acetic acid?
The InChIKey is GVWLBRXNFSMUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3.C14H12O2.C6H8O4.CH4O/c1-20-17(19)12-16(18)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14;15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-6(2)9-4(7)3-5(8)10-6;1-2/h2-10H,11-12H2,1H3;1-9H,10H2,(H,15,16);3H2,1-2H3;2H,1H3.
What are the key properties of 2,2-dimethyl-1,3-dioxane-4,6-dione;methanol;methyl 3-oxo-4-(4-phenylphenyl)butanoate;2-(4-phenylphenyl)acetic acid?
2,2-dimethyl-1,3-dioxane-4,6-dione;methanol;methyl 3-oxo-4-(4-phenylphenyl)butanoate;2-(4-phenylphenyl)acetic acid has a molecular weight of 656.73 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,3-dioxane-4,6-dione;methanol;methyl 3-oxo-4-(4-phenylphenyl)butanoate;2-(4-phenylphenyl)acetic acid is sourced from PubChem (CID 158381745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).