bis[(2,4-dimethylbenzoyl)oxymethyl] propanedioate

C23H24O8 — CID 69065317

IUPACbis[(2,4-dimethylbenzoyl)oxymethyl] propanedioate
SMILESCc1ccc(C(=O)OCOC(=O)CC(=O)OCOC(=O)c2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C23H24O8/c1-14-5-7-18(16(3)9-14)22(26)30-12-28-20(24)11-21(25)29-13-31-23(27)19-8-6-15(2)10-17(19)4/h5-10H,11-13H2,1-4H3
InChIKeyXMYIMUSCZURAEI-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.33
Rot. Bonds8

About bis[(2,4-dimethylbenzoyl)oxymethyl] propanedioate

bis[(2,4-dimethylbenzoyl)oxymethyl] propanedioate (PubChem CID 69065317) has the molecular formula C23H24O8 and a molecular weight of 428.44 g/mol. Its IUPAC name is bis[(2,4-dimethylbenzoyl)oxymethyl] propanedioate.

Molecular Properties

Compound Namebis[(2,4-dimethylbenzoyl)oxymethyl] propanedioate
PubChem CID69065317
Molecular FormulaC23H24O8
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Namebis[(2,4-dimethylbenzoyl)oxymethyl] propanedioate
SMILESCc1ccc(C(=O)OCOC(=O)CC(=O)OCOC(=O)c2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C23H24O8/c1-14-5-7-18(16(3)9-14)22(26)30-12-28-20(24)11-21(25)29-13-31-23(27)19-8-6-15(2)10-17(19)4/h5-10H,11-13H2,1-4H3
InChIKeyXMYIMUSCZURAEI-UHFFFAOYSA-N
XLogP3.33
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethylphenyl)methyl 2,4-dimethylbenzoate
CID 583794
3-oxopropyl 2,4-dimethylbenzoate
CID 175056992
benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
[2-oxo-2-(prop-2-ynylamino)ethyl] 2,4-dimethylbenzoate
CID 9229617
[2-(benzylamino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2544191
[2-oxo-2-(propylcarbamoylamino)ethyl] 2,4-dimethylbenzoate
CID 2544060
(1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate
CID 7373205
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796124
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 46828992
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2543120
1-(2,4-dimethylphenyl)butane-1,3-dione
CID 19917258
methyl 2-[(2,4-dimethylbenzoyl)-ethylamino]acetate
CID 54979100

Frequently Asked Questions

What is the IUPAC name of bis[(2,4-dimethylbenzoyl)oxymethyl] propanedioate?
The IUPAC name of bis[(2,4-dimethylbenzoyl)oxymethyl] propanedioate (CID 69065317) is bis[(2,4-dimethylbenzoyl)oxymethyl] propanedioate.
What is the SMILES notation for bis[(2,4-dimethylbenzoyl)oxymethyl] propanedioate?
The canonical SMILES for bis[(2,4-dimethylbenzoyl)oxymethyl] propanedioate is Cc1ccc(C(=O)OCOC(=O)CC(=O)OCOC(=O)c2ccc(C)cc2C)c(C)c1.
What is the InChIKey of bis[(2,4-dimethylbenzoyl)oxymethyl] propanedioate?
The InChIKey is XMYIMUSCZURAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O8/c1-14-5-7-18(16(3)9-14)22(26)30-12-28-20(24)11-21(25)29-13-31-23(27)19-8-6-15(2)10-17(19)4/h5-10H,11-13H2,1-4H3.
What are the key properties of bis[(2,4-dimethylbenzoyl)oxymethyl] propanedioate?
bis[(2,4-dimethylbenzoyl)oxymethyl] propanedioate has a molecular weight of 428.44 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2,4-dimethylbenzoyl)oxymethyl] propanedioate is sourced from PubChem (CID 69065317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).