(Z)-4-[4-(4-hydroxyphenoxy)-4-oxobutoxy]-3-methyl-4-oxobut-2-enoic acid

C15H16O7 — CID 141075872

IUPAC(Z)-4-[4-(4-hydroxyphenoxy)-4-oxobutoxy]-3-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)OCCCC(=O)Oc1ccc(O)cc1
InChIInChI=1S/C15H16O7/c1-10(9-13(17)18)15(20)21-8-2-3-14(19)22-12-6-4-11(16)5-7-12/h4-7,9,16H,2-3,8H2,1H3,(H,17,18)/b10-9-
InChIKeyPWMIQPIAMHQGSS-KTKRTIGZSA-N
MW308.29 g/mol
LogP1.65
Rot. Bonds7

About (Z)-4-[4-(4-hydroxyphenoxy)-4-oxobutoxy]-3-methyl-4-oxobut-2-enoic acid

(Z)-4-[4-(4-hydroxyphenoxy)-4-oxobutoxy]-3-methyl-4-oxobut-2-enoic acid (PubChem CID 141075872) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is (Z)-4-[4-(4-hydroxyphenoxy)-4-oxobutoxy]-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-(4-hydroxyphenoxy)-4-oxobutoxy]-3-methyl-4-oxobut-2-enoic acid
PubChem CID141075872
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Name(Z)-4-[4-(4-hydroxyphenoxy)-4-oxobutoxy]-3-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)OCCCC(=O)Oc1ccc(O)cc1
InChIInChI=1S/C15H16O7/c1-10(9-13(17)18)15(20)21-8-2-3-14(19)22-12-6-4-11(16)5-7-12/h4-7,9,16H,2-3,8H2,1H3,(H,17,18)/b10-9-
InChIKeyPWMIQPIAMHQGSS-KTKRTIGZSA-N
XLogP1.65
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.65
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-(4-hydroxyphenoxy)-4-oxobutoxy]-3-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[4-(4-hydroxyphenoxy)-4-oxobutoxy]-3-methyl-4-oxobut-2-enoic acid (CID 141075872) is (Z)-4-[4-(4-hydroxyphenoxy)-4-oxobutoxy]-3-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-(4-hydroxyphenoxy)-4-oxobutoxy]-3-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-(4-hydroxyphenoxy)-4-oxobutoxy]-3-methyl-4-oxobut-2-enoic acid is C/C(=C/C(=O)O)C(=O)OCCCC(=O)Oc1ccc(O)cc1.
What is the InChIKey of (Z)-4-[4-(4-hydroxyphenoxy)-4-oxobutoxy]-3-methyl-4-oxobut-2-enoic acid?
The InChIKey is PWMIQPIAMHQGSS-KTKRTIGZSA-N. The full InChI is InChI=1S/C15H16O7/c1-10(9-13(17)18)15(20)21-8-2-3-14(19)22-12-6-4-11(16)5-7-12/h4-7,9,16H,2-3,8H2,1H3,(H,17,18)/b10-9-.
What are the key properties of (Z)-4-[4-(4-hydroxyphenoxy)-4-oxobutoxy]-3-methyl-4-oxobut-2-enoic acid?
(Z)-4-[4-(4-hydroxyphenoxy)-4-oxobutoxy]-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 308.29 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-(4-hydroxyphenoxy)-4-oxobutoxy]-3-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 141075872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).