(Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-methylbutoxy]-4-oxobut-2-enoic acid

C19H24O7 — CID 139761349

IUPAC(Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-methylbutoxy]-4-oxobut-2-enoic acid
SMILESCC(C)C(COC(=O)/C=C\C(=O)O)Oc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C19H24O7/c1-12(2)15(11-25-17(22)10-9-16(20)21)26-14-7-5-13(6-8-14)18(23)19(3,4)24/h5-10,12,15,24H,11H2,1-4H3,(H,20,21)/b10-9-
InChIKeyUBEQUZRIGFBKMN-KTKRTIGZSA-N
MW364.39 g/mol
LogP2.23
Rot. Bonds9

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

(Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-methylbutoxy]-4-oxobut-2-enoic acid (PubChem CID 139761349) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is (Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-methylbutoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-methylbutoxy]-4-oxobut-2-enoic acid
PubChem CID139761349
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Name(Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-methylbutoxy]-4-oxobut-2-enoic acid
SMILESCC(C)C(COC(=O)/C=C\C(=O)O)Oc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C19H24O7/c1-12(2)15(11-25-17(22)10-9-16(20)21)26-14-7-5-13(6-8-14)18(23)19(3,4)24/h5-10,12,15,24H,11H2,1-4H3,(H,20,21)/b10-9-
InChIKeyUBEQUZRIGFBKMN-KTKRTIGZSA-N
XLogP2.23
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] 1-O-methyl (E)-but-2-enedioate
CID 152542710
2-hydroxy-1-[4-(2-hydroxypropoxy)phenyl]-2-methylpropan-1-one
CID 66648781
(Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-4,4-dimethylpentoxy]-3-methyl-4-oxobut-2-enoic acid
CID 139761337
2-[2-[1-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 58434140
4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]benzoic acid
CID 101004766
(E)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]-3-methyl-4-oxobut-2-enoic acid
CID 139761354
[4-(2-hydroxy-2-methylpropanoyl)phenoxy]methyl prop-2-enoate
CID 155152868
1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one
CID 18728715
[4-(2-hydroxy-2-methylpropanoyl)phenyl] formate
CID 118441613
(E)-4-(2-hydroxy-3,3,4-trimethylpentoxy)-4-oxobut-2-enoic acid
CID 139651963
2-hydroxy-1-[4-(hydroxymethoxy)phenyl]-2-methylpropan-1-one;methane
CID 162256777
4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-methyl-4-oxobut-2-enoic acid
CID 76585998

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-methylbutoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-methylbutoxy]-4-oxobut-2-enoic acid (CID 139761349) is (Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-methylbutoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-methylbutoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-methylbutoxy]-4-oxobut-2-enoic acid is CC(C)C(COC(=O)/C=C\C(=O)O)Oc1ccc(C(=O)C(C)(C)O)cc1.
What is the InChIKey of (Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-methylbutoxy]-4-oxobut-2-enoic acid?
The InChIKey is UBEQUZRIGFBKMN-KTKRTIGZSA-N. The full InChI is InChI=1S/C19H24O7/c1-12(2)15(11-25-17(22)10-9-16(20)21)26-14-7-5-13(6-8-14)18(23)19(3,4)24/h5-10,12,15,24H,11H2,1-4H3,(H,20,21)/b10-9-.
What are the key properties of (Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-methylbutoxy]-4-oxobut-2-enoic acid?
(Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-methylbutoxy]-4-oxobut-2-enoic acid has a molecular weight of 364.39 g/mol, XLogP of 2.23, 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]-3-methylbutoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 139761349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).