bis(4-methylphenyl) (2R)-2-ethylbutanedioate

C20H22O4 — CID 174392449

IUPACbis(4-methylphenyl) (2R)-2-ethylbutanedioate
SMILESCC[C@H](CC(=O)Oc1ccc(C)cc1)C(=O)Oc1ccc(C)cc1
InChIInChI=1S/C20H22O4/c1-4-16(20(22)24-18-11-7-15(3)8-12-18)13-19(21)23-17-9-5-14(2)6-10-17/h5-12,16H,4,13H2,1-3H3/t16-/m1/s1
InChIKeyXBBOKDLVAJXTIZ-MRXNPFEDSA-N
MW326.39 g/mol
LogP4.23
Rot. Bonds6

About bis(4-methylphenyl) (2R)-2-ethylbutanedioate

bis(4-methylphenyl) (2R)-2-ethylbutanedioate (PubChem CID 174392449) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is bis(4-methylphenyl) (2R)-2-ethylbutanedioate.

Molecular Properties

Compound Namebis(4-methylphenyl) (2R)-2-ethylbutanedioate
PubChem CID174392449
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Namebis(4-methylphenyl) (2R)-2-ethylbutanedioate
SMILESCC[C@H](CC(=O)Oc1ccc(C)cc1)C(=O)Oc1ccc(C)cc1
InChIInChI=1S/C20H22O4/c1-4-16(20(22)24-18-11-7-15(3)8-12-18)13-19(21)23-17-9-5-14(2)6-10-17/h5-12,16H,4,13H2,1-3H3/t16-/m1/s1
InChIKeyXBBOKDLVAJXTIZ-MRXNPFEDSA-N
XLogP4.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(4-methylphenyl) butanedioate
CID 14740597
bis[2-(4-methylphenoxy)-2-oxoethyl] 2-hydroxybutanedioate
CID 139902600
bis(4-methylphenyl) hexanedioate
CID 521615
(4-methylphenyl) 2-ethylsulfonylacetate
CID 86219817
(4-methylphenyl) 2-methoxyacetate
CID 142940402
2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid
CID 59543954
(2R,3R)-2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid
CID 11714845
phenyl 2-(aminomethyl)butanoate
CID 174556274
(4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate
CID 134919808
bis(4-butoxyphenyl) 2-methylbutanedioate
CID 139759305
(4-methylphenyl) 3-ethylsulfanylpropanoate
CID 78886480
(4-hydroxyphenyl) 2-ethyltetradecanoate
CID 57022734

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl) (2R)-2-ethylbutanedioate?
The IUPAC name of bis(4-methylphenyl) (2R)-2-ethylbutanedioate (CID 174392449) is bis(4-methylphenyl) (2R)-2-ethylbutanedioate.
What is the SMILES notation for bis(4-methylphenyl) (2R)-2-ethylbutanedioate?
The canonical SMILES for bis(4-methylphenyl) (2R)-2-ethylbutanedioate is CC[C@H](CC(=O)Oc1ccc(C)cc1)C(=O)Oc1ccc(C)cc1.
What is the InChIKey of bis(4-methylphenyl) (2R)-2-ethylbutanedioate?
The InChIKey is XBBOKDLVAJXTIZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22O4/c1-4-16(20(22)24-18-11-7-15(3)8-12-18)13-19(21)23-17-9-5-14(2)6-10-17/h5-12,16H,4,13H2,1-3H3/t16-/m1/s1.
What are the key properties of bis(4-methylphenyl) (2R)-2-ethylbutanedioate?
bis(4-methylphenyl) (2R)-2-ethylbutanedioate has a molecular weight of 326.39 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl) (2R)-2-ethylbutanedioate is sourced from PubChem (CID 174392449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).