bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate

C22H22O5 — CID 86005171

IUPACbis(3-phenylprop-2-enyl) 2-hydroxybutanedioate
SMILESO=C(CC(O)C(=O)OCC=Cc1ccccc1)OCC=Cc1ccccc1
InChIInChI=1S/C22H22O5/c23-20(22(25)27-16-8-14-19-11-5-2-6-12-19)17-21(24)26-15-7-13-18-9-3-1-4-10-18/h1-14,20,23H,15-17H2
InChIKeyJGHSKNKBPCUNDG-UHFFFAOYSA-N
MW366.41 g/mol
LogP3.25
Rot. Bonds9

About bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate

bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate (PubChem CID 86005171) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate.

Molecular Properties

Compound Namebis(3-phenylprop-2-enyl) 2-hydroxybutanedioate
PubChem CID86005171
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Namebis(3-phenylprop-2-enyl) 2-hydroxybutanedioate
SMILESO=C(CC(O)C(=O)OCC=Cc1ccccc1)OCC=Cc1ccccc1
InChIInChI=1S/C22H22O5/c23-20(22(25)27-16-8-14-19-11-5-2-6-12-19)17-21(24)26-15-7-13-18-9-3-1-4-10-18/h1-14,20,23H,15-17H2
InChIKeyJGHSKNKBPCUNDG-UHFFFAOYSA-N
XLogP3.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
6-oxo-6-(3-phenylprop-2-enoxy)hexanoic acid
CID 154188751
[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate
CID 14318947
3-phenylprop-2-enyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 6614432
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
dimethyl-[2-oxo-2-(3-phenylprop-2-enoxy)ethyl]azanium chloride
CID 143304619
methane;3-phenylprop-2-enyl acetate
CID 161251880
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxopentanoate
CID 11086061
5-oxo-5-[(E)-3-phenylprop-2-enoxy]pentanoate
CID 2304663
[(E)-3-phenylprop-2-enyl] prop-2-enyl carbonate
CID 13272699
3-phenylprop-2-enyl 2,2,2-trichloroacetate
CID 73178101

Frequently Asked Questions

What is the IUPAC name of bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate?
The IUPAC name of bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate (CID 86005171) is bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate.
What is the SMILES notation for bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate?
The canonical SMILES for bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate is O=C(CC(O)C(=O)OCC=Cc1ccccc1)OCC=Cc1ccccc1.
What is the InChIKey of bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate?
The InChIKey is JGHSKNKBPCUNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5/c23-20(22(25)27-16-8-14-19-11-5-2-6-12-19)17-21(24)26-15-7-13-18-9-3-1-4-10-18/h1-14,20,23H,15-17H2.
What are the key properties of bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate?
bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate has a molecular weight of 366.41 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate is sourced from PubChem (CID 86005171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).