bis(2-ethylphenyl) 2,2-dimethylpropanedioate

C21H24O4 — CID 91723973

IUPACbis(2-ethylphenyl) 2,2-dimethylpropanedioate
SMILESCCc1ccccc1OC(=O)C(C)(C)C(=O)Oc1ccccc1CC
InChIInChI=1S/C21H24O4/c1-5-15-11-7-9-13-17(15)24-19(22)21(3,4)20(23)25-18-14-10-8-12-16(18)6-2/h7-14H,5-6H2,1-4H3
InChIKeyZQNPYCFHSBNJAL-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.35
Rot. Bonds6

About bis(2-ethylphenyl) 2,2-dimethylpropanedioate

bis(2-ethylphenyl) 2,2-dimethylpropanedioate (PubChem CID 91723973) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is bis(2-ethylphenyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Namebis(2-ethylphenyl) 2,2-dimethylpropanedioate
PubChem CID91723973
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Namebis(2-ethylphenyl) 2,2-dimethylpropanedioate
SMILESCCc1ccccc1OC(=O)C(C)(C)C(=O)Oc1ccccc1CC
InChIInChI=1S/C21H24O4/c1-5-15-11-7-9-13-17(15)24-19(22)21(3,4)20(23)25-18-14-10-8-12-16(18)6-2/h7-14H,5-6H2,1-4H3
InChIKeyZQNPYCFHSBNJAL-UHFFFAOYSA-N
XLogP4.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-ethylphenyl) 2,2-dimethylbutanoate
CID 174752063
1-O-ethyl 3-O-(2-methylphenyl) 2,2-dimethylpropanedioate
CID 91699086
(2-ethylphenyl) methyl carbonate
CID 67179071
[2-(2-oxopropyl)phenyl] 2,2-dimethylpropanoate
CID 13066161
(2-ethylphenyl) 2-tert-butylsulfanylacetate
CID 78782017
carboxy (2-ethylphenyl) carbonate
CID 150563443
[2-(2,2-dimethylpropyl)phenyl] acetate
CID 167209036
4-(2-ethylphenoxy)-4-oxobutanoic acid
CID 54077022
(2-ethylphenyl) 2-methylbut-2-enoate
CID 175294734
1-O-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate
CID 91705938
(2-butylphenyl) (2-ethylphenyl) carbonate
CID 19107219
(2-ethylphenyl) N-propylcarbamate
CID 127559161

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylphenyl) 2,2-dimethylpropanedioate?
The IUPAC name of bis(2-ethylphenyl) 2,2-dimethylpropanedioate (CID 91723973) is bis(2-ethylphenyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for bis(2-ethylphenyl) 2,2-dimethylpropanedioate?
The canonical SMILES for bis(2-ethylphenyl) 2,2-dimethylpropanedioate is CCc1ccccc1OC(=O)C(C)(C)C(=O)Oc1ccccc1CC.
What is the InChIKey of bis(2-ethylphenyl) 2,2-dimethylpropanedioate?
The InChIKey is ZQNPYCFHSBNJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-5-15-11-7-9-13-17(15)24-19(22)21(3,4)20(23)25-18-14-10-8-12-16(18)6-2/h7-14H,5-6H2,1-4H3.
What are the key properties of bis(2-ethylphenyl) 2,2-dimethylpropanedioate?
bis(2-ethylphenyl) 2,2-dimethylpropanedioate has a molecular weight of 340.42 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylphenyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91723973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).