bis(2-ethylhexyl) 2-[(2,3-dihydroxyphenyl)methyl]propanedioate

C26H42O6 — CID 66702448

IUPACbis(2-ethylhexyl) 2-[(2,3-dihydroxyphenyl)methyl]propanedioate
SMILESCCCCC(CC)COC(=O)C(Cc1cccc(O)c1O)C(=O)OCC(CC)CCCC
InChIInChI=1S/C26H42O6/c1-5-9-12-19(7-3)17-31-25(29)22(16-21-14-11-15-23(27)24(21)28)26(30)32-18-20(8-4)13-10-6-2/h11,14-15,19-20,22,27-28H,5-10,12-13,16-18H2,1-4H3
InChIKeyIMWATNURLDFQGA-UHFFFAOYSA-N
MW450.62 g/mol
LogP5.78
Rot. Bonds16

About bis(2-ethylhexyl) 2-[(2,3-dihydroxyphenyl)methyl]propanedioate

bis(2-ethylhexyl) 2-[(2,3-dihydroxyphenyl)methyl]propanedioate (PubChem CID 66702448) has the molecular formula C26H42O6 and a molecular weight of 450.62 g/mol. Its IUPAC name is bis(2-ethylhexyl) 2-[(2,3-dihydroxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 2-[(2,3-dihydroxyphenyl)methyl]propanedioate
PubChem CID66702448
Molecular FormulaC26H42O6
Molecular Weight450.62 g/mol
Exact Mass450.30
IUPAC Namebis(2-ethylhexyl) 2-[(2,3-dihydroxyphenyl)methyl]propanedioate
SMILESCCCCC(CC)COC(=O)C(Cc1cccc(O)c1O)C(=O)OCC(CC)CCCC
InChIInChI=1S/C26H42O6/c1-5-9-12-19(7-3)17-31-25(29)22(16-21-14-11-15-23(27)24(21)28)26(30)32-18-20(8-4)13-10-6-2/h11,14-15,19-20,22,27-28H,5-10,12-13,16-18H2,1-4H3
InChIKeyIMWATNURLDFQGA-UHFFFAOYSA-N
XLogP5.78
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexyl 2,3-dihydroxybenzoate
CID 175413950
bis(2-ethylhexyl) 2-[(3,5-dihydroxyphenyl)methyl]propanedioate
CID 66702303
2-ethylhexyl 2-(3,4,5-trihydroxyphenyl)propanoate
CID 87115566
4-(2-ethylhexyl)benzene-1,2,3-triol
CID 58275156
2-ethylhexyl 2-hydroxy-3-phenylpropanoate
CID 56974943
2-ethylhexyl 2-aminohexanoate
CID 61303871
2-ethylhexyl (2S)-2-aminohexanoate
CID 107145199
2-ethylhexyl 2-methylbutanoate
CID 3023949
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
2-butylhexyl (2S)-2-amino-3-phenylpropanoate
CID 168741715
2-ethylhexyl 11-(2-hydroxyphenyl)octadecanoate
CID 101311417
2-ethylhexyl 12-(2-hydroxyphenyl)octadecanoate
CID 101311418

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 2-[(2,3-dihydroxyphenyl)methyl]propanedioate?
The IUPAC name of bis(2-ethylhexyl) 2-[(2,3-dihydroxyphenyl)methyl]propanedioate (CID 66702448) is bis(2-ethylhexyl) 2-[(2,3-dihydroxyphenyl)methyl]propanedioate.
What is the SMILES notation for bis(2-ethylhexyl) 2-[(2,3-dihydroxyphenyl)methyl]propanedioate?
The canonical SMILES for bis(2-ethylhexyl) 2-[(2,3-dihydroxyphenyl)methyl]propanedioate is CCCCC(CC)COC(=O)C(Cc1cccc(O)c1O)C(=O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) 2-[(2,3-dihydroxyphenyl)methyl]propanedioate?
The InChIKey is IMWATNURLDFQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O6/c1-5-9-12-19(7-3)17-31-25(29)22(16-21-14-11-15-23(27)24(21)28)26(30)32-18-20(8-4)13-10-6-2/h11,14-15,19-20,22,27-28H,5-10,12-13,16-18H2,1-4H3.
What are the key properties of bis(2-ethylhexyl) 2-[(2,3-dihydroxyphenyl)methyl]propanedioate?
bis(2-ethylhexyl) 2-[(2,3-dihydroxyphenyl)methyl]propanedioate has a molecular weight of 450.62 g/mol, XLogP of 5.78, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 2-[(2,3-dihydroxyphenyl)methyl]propanedioate is sourced from PubChem (CID 66702448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).