[1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-1-oxopropan-2-yl] 3-oxobutanoate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-oxobutanoate

C32H40O12 — CID 158225872

IUPAC[1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-1-oxopropan-2-yl] 3-oxobutanoate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(C)(C)C(=O)c1ccc(OCCO)cc1.CC(=O)CC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/2C16H20O6/c1-11(17)10-14(18)22-9-8-21-13-6-4-12(5-7-13)15(19)16(2,3)20;1-11(18)10-14(19)22-16(2,3)15(20)12-4-6-13(7-5-12)21-9-8-17/h4-7,20H,8-10H2,1-3H3;4-7,17H,8-10H2,1-3H3
InChIKeyGDUGPUYHXGGBIF-UHFFFAOYSA-N
MW616.66 g/mol
LogP3.08
Rot. Bonds16

About [1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-1-oxopropan-2-yl] 3-oxobutanoate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-oxobutanoate

[1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-1-oxopropan-2-yl] 3-oxobutanoate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-oxobutanoate (PubChem CID 158225872) has the molecular formula C32H40O12 and a molecular weight of 616.66 g/mol. Its IUPAC name is [1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-1-oxopropan-2-yl] 3-oxobutanoate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-oxobutanoate.

Molecular Properties

Compound Name[1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-1-oxopropan-2-yl] 3-oxobutanoate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-oxobutanoate
PubChem CID158225872
Molecular FormulaC32H40O12
Molecular Weight616.66 g/mol
Exact Mass616.25
IUPAC Name[1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-1-oxopropan-2-yl] 3-oxobutanoate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(C)(C)C(=O)c1ccc(OCCO)cc1.CC(=O)CC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/2C16H20O6/c1-11(17)10-14(18)22-9-8-21-13-6-4-12(5-7-13)15(19)16(2,3)20;1-11(18)10-14(19)22-16(2,3)15(20)12-4-6-13(7-5-12)21-9-8-17/h4-7,20H,8-10H2,1-3H3;4-7,17H,8-10H2,1-3H3
InChIKeyGDUGPUYHXGGBIF-UHFFFAOYSA-N
XLogP3.08
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.66
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-1-oxopropan-2-yl] 3-oxobutanoate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-oxobutanoate?
The IUPAC name of [1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-1-oxopropan-2-yl] 3-oxobutanoate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-oxobutanoate (CID 158225872) is [1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-1-oxopropan-2-yl] 3-oxobutanoate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-oxobutanoate.
What is the SMILES notation for [1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-1-oxopropan-2-yl] 3-oxobutanoate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-oxobutanoate?
The canonical SMILES for [1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-1-oxopropan-2-yl] 3-oxobutanoate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-oxobutanoate is CC(=O)CC(=O)OC(C)(C)C(=O)c1ccc(OCCO)cc1.CC(=O)CC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1.
What is the InChIKey of [1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-1-oxopropan-2-yl] 3-oxobutanoate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-oxobutanoate?
The InChIKey is GDUGPUYHXGGBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H20O6/c1-11(17)10-14(18)22-9-8-21-13-6-4-12(5-7-13)15(19)16(2,3)20;1-11(18)10-14(19)22-16(2,3)15(20)12-4-6-13(7-5-12)21-9-8-17/h4-7,20H,8-10H2,1-3H3;4-7,17H,8-10H2,1-3H3.
What are the key properties of [1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-1-oxopropan-2-yl] 3-oxobutanoate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-oxobutanoate?
[1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-1-oxopropan-2-yl] 3-oxobutanoate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-oxobutanoate has a molecular weight of 616.66 g/mol, XLogP of 3.08, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-1-oxopropan-2-yl] 3-oxobutanoate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-oxobutanoate is sourced from PubChem (CID 158225872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).