4-O-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] 1-O-methyl (E)-but-2-enedioate

C17H20O7 — CID 152542710

IUPAC4-O-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C17H20O7/c1-17(2,21)16(20)12-4-6-13(7-5-12)23-10-11-24-15(19)9-8-14(18)22-3/h4-9,21H,10-11H2,1-3H3/b9-8+
InChIKeyYLWFKYUSLJEITQ-CMDGGOBGSA-N
MW336.34 g/mol
LogP1.29
Rot. Bonds8

About 4-O-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 152542710) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is 4-O-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID152542710
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Name4-O-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C17H20O7/c1-17(2,21)16(20)12-4-6-13(7-5-12)23-10-11-24-15(19)9-8-14(18)22-3/h4-9,21H,10-11H2,1-3H3/b9-8+
InChIKeyYLWFKYUSLJEITQ-CMDGGOBGSA-N
XLogP1.29
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

2-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-2-methylpropan-1-one
CID 20659085
tris[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] benzene-1,3,5-tricarboxylate
CID 135308581
4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-methyl-4-oxobut-2-enoic acid
CID 76585998
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate
CID 59265217
1-[4-(2-ethoxyethoxy)phenyl]-2-hydroxy-2-methylpropan-1-one
CID 67978987
2-[2-[1-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 58434140
2-hydroxy-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methylpropan-1-one
CID 22956687
2-hydroxy-1-[4-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyldisulfanyl]ethoxy]phenyl]-2-methylpropan-1-one
CID 162507967
ethane;2-hydroxy-2-methyl-1-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]phenyl]propan-1-one
CID 144680496
1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one
CID 18728715
1-[4-[2-[4-(2,2-dimethylpropanoyl)phenoxy]ethoxy]phenyl]-2,2-dimethylpropan-1-one
CID 143868791
[4-(2-hydroxy-2-methylpropanoyl)phenoxy]methyl prop-2-enoate
CID 155152868

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] 1-O-methyl (E)-but-2-enedioate (CID 152542710) is 4-O-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1.
What is the InChIKey of 4-O-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is YLWFKYUSLJEITQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H20O7/c1-17(2,21)16(20)12-4-6-13(7-5-12)23-10-11-24-15(19)9-8-14(18)22-3/h4-9,21H,10-11H2,1-3H3/b9-8+.
What are the key properties of 4-O-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 336.34 g/mol, XLogP of 1.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 152542710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).