3-acetyloxy-2,4-dibenzylpent-2-enedioic acid

C21H20O6 — CID 165347484

IUPAC3-acetyloxy-2,4-dibenzylpent-2-enedioic acid
SMILESCC(=O)OC(=C(Cc1ccccc1)C(=O)O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H20O6/c1-14(22)27-19(17(20(23)24)12-15-8-4-2-5-9-15)18(21(25)26)13-16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3,(H,23,24)(H,25,26)
InChIKeyFNNMFGHRKNWXPG-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.07
Rot. Bonds8

About 3-acetyloxy-2,4-dibenzylpent-2-enedioic acid

3-acetyloxy-2,4-dibenzylpent-2-enedioic acid (PubChem CID 165347484) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-acetyloxy-2,4-dibenzylpent-2-enedioic acid.

Molecular Properties

Compound Name3-acetyloxy-2,4-dibenzylpent-2-enedioic acid
PubChem CID165347484
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name3-acetyloxy-2,4-dibenzylpent-2-enedioic acid
SMILESCC(=O)OC(=C(Cc1ccccc1)C(=O)O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H20O6/c1-14(22)27-19(17(20(23)24)12-15-8-4-2-5-9-15)18(21(25)26)13-16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3,(H,23,24)(H,25,26)
InChIKeyFNNMFGHRKNWXPG-UHFFFAOYSA-N
XLogP3.07
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-benzyl-3-propan-2-ylbut-2-enedioic acid
CID 23164239
CID 66648455
CID 66648455
2-benzyl-3-methylbut-3-enoic acid
CID 57064643
(E)-2-benzyl-3-(2-hydroxypropyl)but-2-enedioic acid
CID 141142472
2-ethyl-3-methyl-4-phenylbut-2-enoic acid
CID 151965937
benzene;1-phenylpropan-2-one
CID 21430852
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
2-benzyl-3-iminobutanoic acid
CID 54098054
methyl 2-benzyl-3-oxobutanoate
CID 10679785
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
oxalic acid;1-phenylpropan-2-ol
CID 162336088
(E)-3-methyl-4-phenyl-2-propan-2-ylbut-2-enoic acid
CID 140911075

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2,4-dibenzylpent-2-enedioic acid?
The IUPAC name of 3-acetyloxy-2,4-dibenzylpent-2-enedioic acid (CID 165347484) is 3-acetyloxy-2,4-dibenzylpent-2-enedioic acid.
What is the SMILES notation for 3-acetyloxy-2,4-dibenzylpent-2-enedioic acid?
The canonical SMILES for 3-acetyloxy-2,4-dibenzylpent-2-enedioic acid is CC(=O)OC(=C(Cc1ccccc1)C(=O)O)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-acetyloxy-2,4-dibenzylpent-2-enedioic acid?
The InChIKey is FNNMFGHRKNWXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-14(22)27-19(17(20(23)24)12-15-8-4-2-5-9-15)18(21(25)26)13-16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-acetyloxy-2,4-dibenzylpent-2-enedioic acid?
3-acetyloxy-2,4-dibenzylpent-2-enedioic acid has a molecular weight of 368.39 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-2,4-dibenzylpent-2-enedioic acid is sourced from PubChem (CID 165347484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).