(E)-2-benzyl-3-(2-hydroxypropyl)but-2-enedioic acid

C14H16O5 — CID 141142472

IUPAC(E)-2-benzyl-3-(2-hydroxypropyl)but-2-enedioic acid
SMILESCC(O)C/C(C(=O)O)=C(/Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H16O5/c1-9(15)7-11(13(16)17)12(14(18)19)8-10-5-3-2-4-6-10/h2-6,9,15H,7-8H2,1H3,(H,16,17)(H,18,19)/b12-11+
InChIKeyCYZVXYWGVIRNEV-VAWYXSNFSA-N
MW264.28 g/mol
LogP1.47
Rot. Bonds6

About (E)-2-benzyl-3-(2-hydroxypropyl)but-2-enedioic acid

(E)-2-benzyl-3-(2-hydroxypropyl)but-2-enedioic acid (PubChem CID 141142472) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is (E)-2-benzyl-3-(2-hydroxypropyl)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-benzyl-3-(2-hydroxypropyl)but-2-enedioic acid
PubChem CID141142472
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name(E)-2-benzyl-3-(2-hydroxypropyl)but-2-enedioic acid
SMILESCC(O)C/C(C(=O)O)=C(/Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H16O5/c1-9(15)7-11(13(16)17)12(14(18)19)8-10-5-3-2-4-6-10/h2-6,9,15H,7-8H2,1H3,(H,16,17)(H,18,19)/b12-11+
InChIKeyCYZVXYWGVIRNEV-VAWYXSNFSA-N
XLogP1.47
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 66648455
CID 66648455
(E)-2-benzyl-3-propan-2-ylbut-2-enedioic acid
CID 23164239
oxalic acid;1-phenylpropan-2-ol
CID 162336088
(E)-2-(2-hydroxypropyl)-3-(2-phenylpropan-2-yl)but-2-enedioic acid
CID 151885937
2-ethyl-3-(2-hydroxypropyl)but-2-enedioic acid
CID 54536514
benzene;1-phenylpropan-2-one
CID 21430852
benzyl 3-hydroxybutanoate
CID 562226
(3R)-3-hydroxy-N-phenylmethoxybutanamide
CID 11106604
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
(E)-3-methyl-4-phenyl-2-propan-2-ylbut-2-enoic acid
CID 140911075
2-ethyl-3-methyl-4-phenylbut-2-enoic acid
CID 151965937
1-bromoethyl 2-phenylacetate
CID 22386448

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzyl-3-(2-hydroxypropyl)but-2-enedioic acid?
The IUPAC name of (E)-2-benzyl-3-(2-hydroxypropyl)but-2-enedioic acid (CID 141142472) is (E)-2-benzyl-3-(2-hydroxypropyl)but-2-enedioic acid.
What is the SMILES notation for (E)-2-benzyl-3-(2-hydroxypropyl)but-2-enedioic acid?
The canonical SMILES for (E)-2-benzyl-3-(2-hydroxypropyl)but-2-enedioic acid is CC(O)C/C(C(=O)O)=C(/Cc1ccccc1)C(=O)O.
What is the InChIKey of (E)-2-benzyl-3-(2-hydroxypropyl)but-2-enedioic acid?
The InChIKey is CYZVXYWGVIRNEV-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H16O5/c1-9(15)7-11(13(16)17)12(14(18)19)8-10-5-3-2-4-6-10/h2-6,9,15H,7-8H2,1H3,(H,16,17)(H,18,19)/b12-11+.
What are the key properties of (E)-2-benzyl-3-(2-hydroxypropyl)but-2-enedioic acid?
(E)-2-benzyl-3-(2-hydroxypropyl)but-2-enedioic acid has a molecular weight of 264.28 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzyl-3-(2-hydroxypropyl)but-2-enedioic acid is sourced from PubChem (CID 141142472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).