acetyl 2,2-bis(2,3-dimethylphenyl)-2-hydroxyacetate

C20H22O4 — CID 54419247

IUPACacetyl 2,2-bis(2,3-dimethylphenyl)-2-hydroxyacetate
SMILESCC(=O)OC(=O)C(O)(c1cccc(C)c1C)c1cccc(C)c1C
InChIInChI=1S/C20H22O4/c1-12-8-6-10-17(14(12)3)20(23,19(22)24-16(5)21)18-11-7-9-13(2)15(18)4/h6-11,23H,1-5H3
InChIKeyVZQDDJVCVVSQBS-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.25
Rot. Bonds3

About acetyl 2,2-bis(2,3-dimethylphenyl)-2-hydroxyacetate

acetyl 2,2-bis(2,3-dimethylphenyl)-2-hydroxyacetate (PubChem CID 54419247) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is acetyl 2,2-bis(2,3-dimethylphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Nameacetyl 2,2-bis(2,3-dimethylphenyl)-2-hydroxyacetate
PubChem CID54419247
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Nameacetyl 2,2-bis(2,3-dimethylphenyl)-2-hydroxyacetate
SMILESCC(=O)OC(=O)C(O)(c1cccc(C)c1C)c1cccc(C)c1C
InChIInChI=1S/C20H22O4/c1-12-8-6-10-17(14(12)3)20(23,19(22)24-16(5)21)18-11-7-9-13(2)15(18)4/h6-11,23H,1-5H3
InChIKeyVZQDDJVCVVSQBS-UHFFFAOYSA-N
XLogP3.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-(2,3-dimethylphenyl)propan-2-amine
CID 173060672
2-(2,3-dimethylphenyl)-2-hydroxypropanal
CID 66040528
3-(2,3-dimethylphenyl)pentan-3-ol
CID 62549371
azanium 3-(2,3-dimethylphenyl)-3-methylbutanoate
CID 170551800
2-(2,3-dimethylphenyl)-1,1,1-trifluoropropan-2-ol
CID 58543603
2-(2,3-dimethylphenyl)-3-methylbutan-2-ol
CID 62549372
[2-methyl-2-(2-methylphenyl)propyl] acetate
CID 166865476
dioctyl 2-(2,3-dimethylphenyl)-2-hydroxybutanedioate
CID 139671186
(1R)-1-cyclopropyl-1-(2,3-dimethylphenyl)ethanol
CID 94483384
2-(2,3-dimethylphenyl)propan-2-amine;ethane
CID 170725770
1-tert-butyl-2,3-dimethylbenzene;isocyanic acid
CID 87249720
[3-chloro-3-(2,3-dimethylphenyl)butyl] prop-2-enoate
CID 141489267

Frequently Asked Questions

What is the IUPAC name of acetyl 2,2-bis(2,3-dimethylphenyl)-2-hydroxyacetate?
The IUPAC name of acetyl 2,2-bis(2,3-dimethylphenyl)-2-hydroxyacetate (CID 54419247) is acetyl 2,2-bis(2,3-dimethylphenyl)-2-hydroxyacetate.
What is the SMILES notation for acetyl 2,2-bis(2,3-dimethylphenyl)-2-hydroxyacetate?
The canonical SMILES for acetyl 2,2-bis(2,3-dimethylphenyl)-2-hydroxyacetate is CC(=O)OC(=O)C(O)(c1cccc(C)c1C)c1cccc(C)c1C.
What is the InChIKey of acetyl 2,2-bis(2,3-dimethylphenyl)-2-hydroxyacetate?
The InChIKey is VZQDDJVCVVSQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-12-8-6-10-17(14(12)3)20(23,19(22)24-16(5)21)18-11-7-9-13(2)15(18)4/h6-11,23H,1-5H3.
What are the key properties of acetyl 2,2-bis(2,3-dimethylphenyl)-2-hydroxyacetate?
acetyl 2,2-bis(2,3-dimethylphenyl)-2-hydroxyacetate has a molecular weight of 326.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2,2-bis(2,3-dimethylphenyl)-2-hydroxyacetate is sourced from PubChem (CID 54419247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).