bis[2-(4-methylphenoxy)-2-oxoethyl] 2-hydroxybutanedioate

C22H22O9 — CID 139902600

IUPACbis[2-(4-methylphenoxy)-2-oxoethyl] 2-hydroxybutanedioate
SMILESCc1ccc(OC(=O)COC(=O)CC(O)C(=O)OCC(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C22H22O9/c1-14-3-7-16(8-4-14)30-20(25)12-28-19(24)11-18(23)22(27)29-13-21(26)31-17-9-5-15(2)6-10-17/h3-10,18,23H,11-13H2,1-2H3
InChIKeyUXCLYARKBPDSQJ-UHFFFAOYSA-N
MW430.41 g/mol
LogP1.65
Rot. Bonds9

About bis[2-(4-methylphenoxy)-2-oxoethyl] 2-hydroxybutanedioate

bis[2-(4-methylphenoxy)-2-oxoethyl] 2-hydroxybutanedioate (PubChem CID 139902600) has the molecular formula C22H22O9 and a molecular weight of 430.41 g/mol. Its IUPAC name is bis[2-(4-methylphenoxy)-2-oxoethyl] 2-hydroxybutanedioate.

Molecular Properties

Compound Namebis[2-(4-methylphenoxy)-2-oxoethyl] 2-hydroxybutanedioate
PubChem CID139902600
Molecular FormulaC22H22O9
Molecular Weight430.41 g/mol
Exact Mass430.13
IUPAC Namebis[2-(4-methylphenoxy)-2-oxoethyl] 2-hydroxybutanedioate
SMILESCc1ccc(OC(=O)COC(=O)CC(O)C(=O)OCC(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C22H22O9/c1-14-3-7-16(8-4-14)30-20(25)12-28-19(24)11-18(23)22(27)29-13-21(26)31-17-9-5-15(2)6-10-17/h3-10,18,23H,11-13H2,1-2H3
InChIKeyUXCLYARKBPDSQJ-UHFFFAOYSA-N
XLogP1.65
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 2-methoxyacetate
CID 142940402
bis(4-methylphenyl) butanedioate
CID 14740597
bis(4-methylphenyl) (2R)-2-ethylbutanedioate
CID 174392449
bis(4-methylphenyl) hexanedioate
CID 521615
(4-methylphenyl) 2-ethylsulfonylacetate
CID 86219817
(4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate
CID 134919808
[4-(4-methylphenyl)phenyl] 2-(2,4-dimethylphenoxy)acetate
CID 19179319
(4-methylphenoxy)methanethioic S-acid;hydrochloride
CID 88842669
(2R,3R)-2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid
CID 11714845
2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid
CID 59543954
ethyl (3S)-3-hydroxy-4-(4-methylphenoxy)butanoate
CID 129404710
(4-methylphenyl) 2-(4-acetyloxyphenyl)acetate
CID 167274281

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-methylphenoxy)-2-oxoethyl] 2-hydroxybutanedioate?
The IUPAC name of bis[2-(4-methylphenoxy)-2-oxoethyl] 2-hydroxybutanedioate (CID 139902600) is bis[2-(4-methylphenoxy)-2-oxoethyl] 2-hydroxybutanedioate.
What is the SMILES notation for bis[2-(4-methylphenoxy)-2-oxoethyl] 2-hydroxybutanedioate?
The canonical SMILES for bis[2-(4-methylphenoxy)-2-oxoethyl] 2-hydroxybutanedioate is Cc1ccc(OC(=O)COC(=O)CC(O)C(=O)OCC(=O)Oc2ccc(C)cc2)cc1.
What is the InChIKey of bis[2-(4-methylphenoxy)-2-oxoethyl] 2-hydroxybutanedioate?
The InChIKey is UXCLYARKBPDSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O9/c1-14-3-7-16(8-4-14)30-20(25)12-28-19(24)11-18(23)22(27)29-13-21(26)31-17-9-5-15(2)6-10-17/h3-10,18,23H,11-13H2,1-2H3.
What are the key properties of bis[2-(4-methylphenoxy)-2-oxoethyl] 2-hydroxybutanedioate?
bis[2-(4-methylphenoxy)-2-oxoethyl] 2-hydroxybutanedioate has a molecular weight of 430.41 g/mol, XLogP of 1.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-methylphenoxy)-2-oxoethyl] 2-hydroxybutanedioate is sourced from PubChem (CID 139902600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).