bis(2-ethylhexyl) 2-hydroxy-3-[(4-methoxyphenyl)methylidene]butanedioate

C28H44O6 — CID 69230800

IUPACbis(2-ethylhexyl) 2-hydroxy-3-[(4-methoxyphenyl)methylidene]butanedioate
SMILESCCCCC(CC)COC(=O)C(=Cc1ccc(OC)cc1)C(O)C(=O)OCC(CC)CCCC
InChIInChI=1S/C28H44O6/c1-6-10-12-21(8-3)19-33-27(30)25(18-23-14-16-24(32-5)17-15-23)26(29)28(31)34-20-22(9-4)13-11-7-2/h14-18,21-22,26,29H,6-13,19-20H2,1-5H3
InChIKeyGUNLLPLDRNCRCW-UHFFFAOYSA-N
MW476.65 g/mol
LogP5.96
Rot. Bonds17

About bis(2-ethylhexyl) 2-hydroxy-3-[(4-methoxyphenyl)methylidene]butanedioate

bis(2-ethylhexyl) 2-hydroxy-3-[(4-methoxyphenyl)methylidene]butanedioate (PubChem CID 69230800) has the molecular formula C28H44O6 and a molecular weight of 476.65 g/mol. Its IUPAC name is bis(2-ethylhexyl) 2-hydroxy-3-[(4-methoxyphenyl)methylidene]butanedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 2-hydroxy-3-[(4-methoxyphenyl)methylidene]butanedioate
PubChem CID69230800
Molecular FormulaC28H44O6
Molecular Weight476.65 g/mol
Exact Mass476.31
IUPAC Namebis(2-ethylhexyl) 2-hydroxy-3-[(4-methoxyphenyl)methylidene]butanedioate
SMILESCCCCC(CC)COC(=O)C(=Cc1ccc(OC)cc1)C(O)C(=O)OCC(CC)CCCC
InChIInChI=1S/C28H44O6/c1-6-10-12-21(8-3)19-33-27(30)25(18-23-14-16-24(32-5)17-15-23)26(29)28(31)34-20-22(9-4)13-11-7-2/h14-18,21-22,26,29H,6-13,19-20H2,1-5H3
InChIKeyGUNLLPLDRNCRCW-UHFFFAOYSA-N
XLogP5.96
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(2-ethylhexyl) 2-[(4-methoxyphenyl)methylidene]propanedioate;bis(2-methylbutyl) 2-[(4-methoxyphenyl)methylidene]propanedioate
CID 160963893
bis(2-ethylhexyl) 2-(4-methoxyphenyl)propanedioate
CID 57424016
bis(2-ethylhexyl) 2-[(3,5-dimethoxyphenyl)methylidene]propanedioate
CID 69099655
2-ethylhexyl 3-hydroxy-2-(4-methoxyphenyl)propanoate
CID 66702251
2-ethylhexyl 3-(4-methoxyphenyl)-2-methylpropanoate
CID 163607999
diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
CID 67021609
2-ethylhexyl 2,3-diphenylprop-2-enoate
CID 66844667
2-ethylhexyl (Z)-3-(4-acetamidophenyl)-2-isocyanoprop-2-enoate
CID 58931973
bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
CID 10163591
2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 66661267
2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 67109876
2-ethylhexyl 2-(2,4,6-trimethoxyphenyl)propanoate
CID 66702132

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 2-hydroxy-3-[(4-methoxyphenyl)methylidene]butanedioate?
The IUPAC name of bis(2-ethylhexyl) 2-hydroxy-3-[(4-methoxyphenyl)methylidene]butanedioate (CID 69230800) is bis(2-ethylhexyl) 2-hydroxy-3-[(4-methoxyphenyl)methylidene]butanedioate.
What is the SMILES notation for bis(2-ethylhexyl) 2-hydroxy-3-[(4-methoxyphenyl)methylidene]butanedioate?
The canonical SMILES for bis(2-ethylhexyl) 2-hydroxy-3-[(4-methoxyphenyl)methylidene]butanedioate is CCCCC(CC)COC(=O)C(=Cc1ccc(OC)cc1)C(O)C(=O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) 2-hydroxy-3-[(4-methoxyphenyl)methylidene]butanedioate?
The InChIKey is GUNLLPLDRNCRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O6/c1-6-10-12-21(8-3)19-33-27(30)25(18-23-14-16-24(32-5)17-15-23)26(29)28(31)34-20-22(9-4)13-11-7-2/h14-18,21-22,26,29H,6-13,19-20H2,1-5H3.
What are the key properties of bis(2-ethylhexyl) 2-hydroxy-3-[(4-methoxyphenyl)methylidene]butanedioate?
bis(2-ethylhexyl) 2-hydroxy-3-[(4-methoxyphenyl)methylidene]butanedioate has a molecular weight of 476.65 g/mol, XLogP of 5.96, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 2-hydroxy-3-[(4-methoxyphenyl)methylidene]butanedioate is sourced from PubChem (CID 69230800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).