bis(2-ethylhexyl) 2-[(3,5-dihydroxyphenyl)methyl]propanedioate

C26H42O6 — CID 66702303

IUPACbis(2-ethylhexyl) 2-[(3,5-dihydroxyphenyl)methyl]propanedioate
SMILESCCCCC(CC)COC(=O)C(Cc1cc(O)cc(O)c1)C(=O)OCC(CC)CCCC
InChIInChI=1S/C26H42O6/c1-5-9-11-19(7-3)17-31-25(29)24(15-21-13-22(27)16-23(28)14-21)26(30)32-18-20(8-4)12-10-6-2/h13-14,16,19-20,24,27-28H,5-12,15,17-18H2,1-4H3
InChIKeyVROVNVSKECWGSK-UHFFFAOYSA-N
MW450.62 g/mol
LogP5.78
Rot. Bonds16

About bis(2-ethylhexyl) 2-[(3,5-dihydroxyphenyl)methyl]propanedioate

bis(2-ethylhexyl) 2-[(3,5-dihydroxyphenyl)methyl]propanedioate (PubChem CID 66702303) has the molecular formula C26H42O6 and a molecular weight of 450.62 g/mol. Its IUPAC name is bis(2-ethylhexyl) 2-[(3,5-dihydroxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 2-[(3,5-dihydroxyphenyl)methyl]propanedioate
PubChem CID66702303
Molecular FormulaC26H42O6
Molecular Weight450.62 g/mol
Exact Mass450.30
IUPAC Namebis(2-ethylhexyl) 2-[(3,5-dihydroxyphenyl)methyl]propanedioate
SMILESCCCCC(CC)COC(=O)C(Cc1cc(O)cc(O)c1)C(=O)OCC(CC)CCCC
InChIInChI=1S/C26H42O6/c1-5-9-11-19(7-3)17-31-25(29)24(15-21-13-22(27)16-23(28)14-21)26(30)32-18-20(8-4)12-10-6-2/h13-14,16,19-20,24,27-28H,5-12,15,17-18H2,1-4H3
InChIKeyVROVNVSKECWGSK-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': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze bis(2-ethylhexyl) 2-[(3,5-dihydroxyphenyl)methyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2-ethylhexyl) 2-[(2,3-dihydroxyphenyl)methyl]propanedioate
CID 66702448
2-ethylhexyl 2-(3,4,5-trihydroxyphenyl)propanoate
CID 87115566
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl 2-hydroxy-3-phenylpropanoate
CID 56974943
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
2-ethylhexyl 2-aminohexanoate
CID 61303871
2-ethylhexyl (2S)-2-aminohexanoate
CID 107145199
2-ethylhexyl 2-methylbutanoate
CID 3023949
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
bis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate
CID 137368086
2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate
CID 91272918
2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethoxy]-2-hydroxyacetate
CID 150485594

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 2-[(3,5-dihydroxyphenyl)methyl]propanedioate?
The IUPAC name of bis(2-ethylhexyl) 2-[(3,5-dihydroxyphenyl)methyl]propanedioate (CID 66702303) is bis(2-ethylhexyl) 2-[(3,5-dihydroxyphenyl)methyl]propanedioate.
What is the SMILES notation for bis(2-ethylhexyl) 2-[(3,5-dihydroxyphenyl)methyl]propanedioate?
The canonical SMILES for bis(2-ethylhexyl) 2-[(3,5-dihydroxyphenyl)methyl]propanedioate is CCCCC(CC)COC(=O)C(Cc1cc(O)cc(O)c1)C(=O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) 2-[(3,5-dihydroxyphenyl)methyl]propanedioate?
The InChIKey is VROVNVSKECWGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O6/c1-5-9-11-19(7-3)17-31-25(29)24(15-21-13-22(27)16-23(28)14-21)26(30)32-18-20(8-4)12-10-6-2/h13-14,16,19-20,24,27-28H,5-12,15,17-18H2,1-4H3.
What are the key properties of bis(2-ethylhexyl) 2-[(3,5-dihydroxyphenyl)methyl]propanedioate?
bis(2-ethylhexyl) 2-[(3,5-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-[(3,5-dihydroxyphenyl)methyl]propanedioate is sourced from PubChem (CID 66702303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).