4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-methyl-4-oxobut-2-enoic acid

C17H20O7 — CID 76585998

IUPAC4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-methyl-4-oxobut-2-enoic acid
SMILESCC(=CC(=O)O)C(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C17H20O7/c1-11(10-14(18)19)16(21)24-9-8-23-13-6-4-12(5-7-13)15(20)17(2,3)22/h4-7,10,22H,8-9H2,1-3H3,(H,18,19)
InChIKeyDVIJAYDVACVTMT-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.59
Rot. Bonds8

About 4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-methyl-4-oxobut-2-enoic acid

4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-methyl-4-oxobut-2-enoic acid (PubChem CID 76585998) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is 4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-methyl-4-oxobut-2-enoic acid
PubChem CID76585998
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Name4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-methyl-4-oxobut-2-enoic acid
SMILESCC(=CC(=O)O)C(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C17H20O7/c1-11(10-14(18)19)16(21)24-9-8-23-13-6-4-12(5-7-13)15(20)17(2,3)22/h4-7,10,22H,8-9H2,1-3H3,(H,18,19)
InChIKeyDVIJAYDVACVTMT-UHFFFAOYSA-N
XLogP1.59
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-methyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-methyl-4-oxobut-2-enoic acid (CID 76585998) is 4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-methyl-4-oxobut-2-enoic acid is CC(=CC(=O)O)C(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1.
What is the InChIKey of 4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-methyl-4-oxobut-2-enoic acid?
The InChIKey is DVIJAYDVACVTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O7/c1-11(10-14(18)19)16(21)24-9-8-23-13-6-4-12(5-7-13)15(20)17(2,3)22/h4-7,10,22H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-methyl-4-oxobut-2-enoic acid?
4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 336.34 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76585998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).