butane-1,2-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate

C24H32O5 — CID 90415550

IUPACbutane-1,2-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate
SMILESCCC(O)CO.Cc1cc(C)c(OC(=O)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C20H22O3.C4H10O2/c1-11-7-13(3)17(14(4)8-11)18(21)20(22)23-19-15(5)9-12(2)10-16(19)6;1-2-4(6)3-5/h7-10H,1-6H3;4-6H,2-3H2,1H3
InChIKeyZNLHWDXGBXKCKZ-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.08
Rot. Bonds5

About butane-1,2-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate

butane-1,2-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate (PubChem CID 90415550) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is butane-1,2-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate.

Molecular Properties

Compound Namebutane-1,2-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate
PubChem CID90415550
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Namebutane-1,2-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate
SMILESCCC(O)CO.Cc1cc(C)c(OC(=O)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C20H22O3.C4H10O2/c1-11-7-13(3)17(14(4)8-11)18(21)20(22)23-19-15(5)9-12(2)10-16(19)6;1-2-4(6)3-5/h7-10H,1-6H3;4-6H,2-3H2,1H3
InChIKeyZNLHWDXGBXKCKZ-UHFFFAOYSA-N
XLogP4.08
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methylheptane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate
CID 90415784
butane-2,3-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate
CID 90416013
4-methyloctane-3,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate
CID 90415726
2,5-dimethylhex-3-yne-2,5-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate
CID 90416130
1-(2,4,6-trimethylphenoxy)butan-2-ol
CID 61218210
N-(2,3-dihydroxypropyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 66177734
ethyl 2-(2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate
CID 117317823
(2,4,6-trimethylphenyl) N,N-diethylcarbamate
CID 122209777
2-methyl-1-(2,4,6-trimethylphenyl)butan-1-one
CID 43159904
(2,4,6-trimethylphenyl) (2S)-2-aminopropanoate
CID 67529614
(2,4,6-trimethylphenyl) 2-aminopropanoate
CID 77308441
(2,4,6-trimethylphenyl) 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 2748449

Frequently Asked Questions

What is the IUPAC name of butane-1,2-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate?
The IUPAC name of butane-1,2-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate (CID 90415550) is butane-1,2-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate.
What is the SMILES notation for butane-1,2-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate?
The canonical SMILES for butane-1,2-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate is CCC(O)CO.Cc1cc(C)c(OC(=O)C(=O)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of butane-1,2-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate?
The InChIKey is ZNLHWDXGBXKCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3.C4H10O2/c1-11-7-13(3)17(14(4)8-11)18(21)20(22)23-19-15(5)9-12(2)10-16(19)6;1-2-4(6)3-5/h7-10H,1-6H3;4-6H,2-3H2,1H3.
What are the key properties of butane-1,2-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate?
butane-1,2-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate has a molecular weight of 400.52 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,2-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate is sourced from PubChem (CID 90415550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).