(Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-4,4-dimethylpentoxy]-3-methyl-4-oxobut-2-enoic acid

C22H30O7 — CID 139761337

IUPAC(Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-4,4-dimethylpentoxy]-3-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)OCC(CC(C)(C)C)Oc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C22H30O7/c1-14(11-18(23)24)20(26)28-13-17(12-21(2,3)4)29-16-9-7-15(8-10-16)19(25)22(5,6)27/h7-11,17,27H,12-13H2,1-6H3,(H,23,24)/b14-11-
InChIKeyLTGMXEIJMFFCBW-KAMYIIQDSA-N
MW406.48 g/mol
LogP3.40
Rot. Bonds9

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

(Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-4,4-dimethylpentoxy]-3-methyl-4-oxobut-2-enoic acid (PubChem CID 139761337) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is (Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-4,4-dimethylpentoxy]-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-4,4-dimethylpentoxy]-3-methyl-4-oxobut-2-enoic acid
PubChem CID139761337
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name(Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-4,4-dimethylpentoxy]-3-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)OCC(CC(C)(C)C)Oc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C22H30O7/c1-14(11-18(23)24)20(26)28-13-17(12-21(2,3)4)29-16-9-7-15(8-10-16)19(25)22(5,6)27/h7-11,17,27H,12-13H2,1-6H3,(H,23,24)/b14-11-
InChIKeyLTGMXEIJMFFCBW-KAMYIIQDSA-N
XLogP3.40
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-4,4-dimethylpentoxy]-3-methyl-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(E)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]-3-methyl-4-oxobut-2-enoic acid
CID 139761354
4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-methyl-4-oxobut-2-enoic acid
CID 76585998
3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]carbonylbut-3-enoic acid
CID 139761335
(Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-methylbutoxy]-4-oxobut-2-enoic acid
CID 139761349
2-hydroxy-1-[4-(2-hydroxypropoxy)phenyl]-2-methylpropan-1-one
CID 66648781
4-(4,4-dimethylpentan-2-yloxy)benzoic acid
CID 144989125
[4-(2-hydroxy-2-methylpropanoyl)phenyl] formate
CID 118441613
1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one
CID 18728715
4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoic acid
CID 71347952
2-hydroxy-1-[4-(hydroxymethoxy)phenyl]-2-methylpropan-1-one;methane
CID 162256777
2-hydroxy-1-[4-[[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]-2-methylpropan-1-one
CID 68738644
[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl acetate
CID 68741075

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-4,4-dimethylpentoxy]-3-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-4,4-dimethylpentoxy]-3-methyl-4-oxobut-2-enoic acid (CID 139761337) is (Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-4,4-dimethylpentoxy]-3-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-4,4-dimethylpentoxy]-3-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-4,4-dimethylpentoxy]-3-methyl-4-oxobut-2-enoic acid is C/C(=C/C(=O)O)C(=O)OCC(CC(C)(C)C)Oc1ccc(C(=O)C(C)(C)O)cc1.
What is the InChIKey of (Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-4,4-dimethylpentoxy]-3-methyl-4-oxobut-2-enoic acid?
The InChIKey is LTGMXEIJMFFCBW-KAMYIIQDSA-N. The full InChI is InChI=1S/C22H30O7/c1-14(11-18(23)24)20(26)28-13-17(12-21(2,3)4)29-16-9-7-15(8-10-16)19(25)22(5,6)27/h7-11,17,27H,12-13H2,1-6H3,(H,23,24)/b14-11-.
What are the key properties of (Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-4,4-dimethylpentoxy]-3-methyl-4-oxobut-2-enoic acid?
(Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-4,4-dimethylpentoxy]-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 406.48 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-4,4-dimethylpentoxy]-3-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 139761337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).