bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate

C28H44O7 — CID 10163591

IUPACbis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
SMILESCCCCC(CC)COC(=O)C(=Cc1cc(OC)c(O)c(OC)c1)C(=O)OCC(CC)CCCC
InChIInChI=1S/C28H44O7/c1-7-11-13-20(9-3)18-34-27(30)23(28(31)35-19-21(10-4)14-12-8-2)15-22-16-24(32-5)26(29)25(17-22)33-6/h15-17,20-21,29H,7-14,18-19H2,1-6H3
InChIKeyNSBAXYINVVKQQI-UHFFFAOYSA-N
MW492.65 g/mol
LogP6.31
Rot. Bonds17

About bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate

bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate (PubChem CID 10163591) has the molecular formula C28H44O7 and a molecular weight of 492.65 g/mol. Its IUPAC name is bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
PubChem CID10163591
Molecular FormulaC28H44O7
Molecular Weight492.65 g/mol
Exact Mass492.31
IUPAC Namebis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
SMILESCCCCC(CC)COC(=O)C(=Cc1cc(OC)c(O)c(OC)c1)C(=O)OCC(CC)CCCC
InChIInChI=1S/C28H44O7/c1-7-11-13-20(9-3)18-34-27(30)23(28(31)35-19-21(10-4)14-12-8-2)15-22-16-24(32-5)26(29)25(17-22)33-6/h15-17,20-21,29H,7-14,18-19H2,1-6H3
InChIKeyNSBAXYINVVKQQI-UHFFFAOYSA-N
XLogP6.31
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate with MolForge

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Related Compounds

2-(2-ethylhexoxycarbonyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 154026730
bis(2-ethylhexyl) 2-[(3,5-dimethoxyphenyl)methylidene]propanedioate
CID 69099655
didodecyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
CID 10167699
bis(2-ethylhexyl) 2-[(4-methoxyphenyl)methylidene]propanedioate;bis(2-methylbutyl) 2-[(4-methoxyphenyl)methylidene]propanedioate
CID 160963893
pentyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxobutanoate
CID 69098741
2-ethylhexyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate
CID 54208122
2-ethylhexyl 2,3-diphenylprop-2-enoate
CID 66844667
2-ethylhexyl 2-(2,4,6-trimethoxyphenyl)propanoate
CID 66702132
2-ethylhexyl 3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 91148394
2-ethylhexyl 2-(3,4,5-trihydroxyphenyl)propanoate
CID 87115566
bis(2-ethylhexyl) 2-hydroxy-3-[(4-methoxyphenyl)methylidene]butanedioate
CID 69230800
2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate
CID 138756433

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate?
The IUPAC name of bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate (CID 10163591) is bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate.
What is the SMILES notation for bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate?
The canonical SMILES for bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate is CCCCC(CC)COC(=O)C(=Cc1cc(OC)c(O)c(OC)c1)C(=O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate?
The InChIKey is NSBAXYINVVKQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O7/c1-7-11-13-20(9-3)18-34-27(30)23(28(31)35-19-21(10-4)14-12-8-2)15-22-16-24(32-5)26(29)25(17-22)33-6/h15-17,20-21,29H,7-14,18-19H2,1-6H3.
What are the key properties of bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate?
bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate has a molecular weight of 492.65 g/mol, XLogP of 6.31, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate is sourced from PubChem (CID 10163591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).