4-[1-[(4-ethenylphenyl)methoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-4-oxobutanoic acid

C20H24O7 — CID 132609094

IUPAC4-[1-[(4-ethenylphenyl)methoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-4-oxobutanoic acid
SMILESC=Cc1ccc(COCC(COC(=O)C(=C)C)OC(=O)CCC(=O)O)cc1
InChIInChI=1S/C20H24O7/c1-4-15-5-7-16(8-6-15)11-25-12-17(13-26-20(24)14(2)3)27-19(23)10-9-18(21)22/h4-8,17H,1-2,9-13H2,3H3,(H,21,22)
InChIKeyGGPKQCGXFXMNNY-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.74
Rot. Bonds12

About 4-[1-[(4-ethenylphenyl)methoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-4-oxobutanoic acid

4-[1-[(4-ethenylphenyl)methoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 132609094) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is 4-[1-[(4-ethenylphenyl)methoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-[(4-ethenylphenyl)methoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-4-oxobutanoic acid
PubChem CID132609094
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name4-[1-[(4-ethenylphenyl)methoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-4-oxobutanoic acid
SMILESC=Cc1ccc(COCC(COC(=O)C(=C)C)OC(=O)CCC(=O)O)cc1
InChIInChI=1S/C20H24O7/c1-4-15-5-7-16(8-6-15)11-25-12-17(13-26-20(24)14(2)3)27-19(23)10-9-18(21)22/h4-8,17H,1-2,9-13H2,3H3,(H,21,22)
InChIKeyGGPKQCGXFXMNNY-UHFFFAOYSA-N
XLogP2.74
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-ethenylphenyl)methyl 2-methylprop-2-enoate
CID 14794067
1,4-bis(ethenyl)benzene;prop-2-enyl 2-methylprop-2-enoate
CID 174791645
[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoxypropan-2-yl] 3-oxobutanoate
CID 88727868
(2-hydroxy-4-phenylbut-3-enyl) 2-methylprop-2-enoate
CID 54174138
1,3-bis(phenylmethoxy)propan-2-yl propanoate
CID 172575065
bis[(4-ethenylphenyl)methyl] hexanedioate
CID 23558427
[1-[3-[3-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propoxy]phenoxy]-3-phenoxypropan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate
CID 157171228
5-[1-[5-[2-(4-carboxybutanoyloxy)-3-(2-methylprop-2-enoyloxy)propoxy]-4,4-dimethyl-2-methylidene-5-oxopentanoyl]oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-5-oxopentanoic acid
CID 90296522
(2S)-2-amino-4-[(4-ethenylphenyl)methoxy]-4-oxobutanoic acid
CID 102125035
[(2S)-2-(8-fluorooctanoyloxy)-3-phenylmethoxypropyl] hexadecanoate
CID 10674482
(2S)-2-amino-5-[(4-ethenylphenyl)methoxy]-5-oxopentanoic acid
CID 67951060
1-O-methyl 6-O-[1-[2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl] hexanedioate
CID 18338408

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-ethenylphenyl)methoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[1-[(4-ethenylphenyl)methoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-4-oxobutanoic acid (CID 132609094) is 4-[1-[(4-ethenylphenyl)methoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-[(4-ethenylphenyl)methoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[1-[(4-ethenylphenyl)methoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-4-oxobutanoic acid is C=Cc1ccc(COCC(COC(=O)C(=C)C)OC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[1-[(4-ethenylphenyl)methoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-4-oxobutanoic acid?
The InChIKey is GGPKQCGXFXMNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O7/c1-4-15-5-7-16(8-6-15)11-25-12-17(13-26-20(24)14(2)3)27-19(23)10-9-18(21)22/h4-8,17H,1-2,9-13H2,3H3,(H,21,22).
What are the key properties of 4-[1-[(4-ethenylphenyl)methoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-4-oxobutanoic acid?
4-[1-[(4-ethenylphenyl)methoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 376.41 g/mol, XLogP of 2.74, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-ethenylphenyl)methoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 132609094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).