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

C36H60O7 — CID 10167699

IUPACdidodecyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
SMILESCCCCCCCCCCCCOC(=O)C(=Cc1cc(OC)c(O)c(OC)c1)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C36H60O7/c1-5-7-9-11-13-15-17-19-21-23-25-42-35(38)31(27-30-28-32(40-3)34(37)33(29-30)41-4)36(39)43-26-24-22-20-18-16-14-12-10-8-6-2/h27-29,37H,5-26H2,1-4H3
InChIKeyDOAZVXAAWDZUNC-UHFFFAOYSA-N
MW604.87 g/mol
LogP9.72
Rot. Bonds27

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

didodecyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate (PubChem CID 10167699) has the molecular formula C36H60O7 and a molecular weight of 604.87 g/mol. Its IUPAC name is didodecyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate.

Molecular Properties

Compound Namedidodecyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
PubChem CID10167699
Molecular FormulaC36H60O7
Molecular Weight604.87 g/mol
Exact Mass604.43
IUPAC Namedidodecyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
SMILESCCCCCCCCCCCCOC(=O)C(=Cc1cc(OC)c(O)c(OC)c1)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C36H60O7/c1-5-7-9-11-13-15-17-19-21-23-25-42-35(38)31(27-30-28-32(40-3)34(37)33(29-30)41-4)36(39)43-26-24-22-20-18-16-14-12-10-8-6-2/h27-29,37H,5-26H2,1-4H3
InChIKeyDOAZVXAAWDZUNC-UHFFFAOYSA-N
XLogP9.72
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.87
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

pentyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxobutanoate
CID 69098741
propyl (2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxopentanoate
CID 25012932
bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
CID 10163591
2-(2-ethylhexoxycarbonyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 154026730
dioctyl 2-[(5-trimethylsilylfuran-3-yl)methylidene]propanedioate
CID 22165577
4-(3-oxo-3-undecoxy-2-undecoxycarbonylprop-1-enyl)benzoic acid
CID 43836013
dimethyl 2-[(4-hydroxy-3,5-dipropoxyphenyl)methylidene]propanedioate
CID 134518346
dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 57280673
ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-methylprop-2-enoate
CID 67318536
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] docosanoate
CID 171476606
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] dodecanoate
CID 141148085
hexyl 2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate
CID 141184903

Frequently Asked Questions

What is the IUPAC name of didodecyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate?
The IUPAC name of didodecyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate (CID 10167699) is didodecyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate.
What is the SMILES notation for didodecyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate?
The canonical SMILES for didodecyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate is CCCCCCCCCCCCOC(=O)C(=Cc1cc(OC)c(O)c(OC)c1)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of didodecyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate?
The InChIKey is DOAZVXAAWDZUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60O7/c1-5-7-9-11-13-15-17-19-21-23-25-42-35(38)31(27-30-28-32(40-3)34(37)33(29-30)41-4)36(39)43-26-24-22-20-18-16-14-12-10-8-6-2/h27-29,37H,5-26H2,1-4H3.
What are the key properties of didodecyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate?
didodecyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate has a molecular weight of 604.87 g/mol, XLogP of 9.72, 27 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate is sourced from PubChem (CID 10167699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).