(E)-3-(2,3,4,5,6-pentadeuteriophenyl)(2,3-13C2)prop-2-enoic acid

C9H8O2 — CID 102009729

IUPAC(E)-3-(2,3,4,5,6-pentadeuteriophenyl)(2,3-13C2)prop-2-enoic acid
SMILES[2H]c1c([2H])c([2H])c(/[13CH]=[13CH]/C(=O)O)c([2H])c1[2H]
InChIInChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+/i1D,2D,3D,4D,5D,6+1,7+1
InChIKeyWBYWAXJHAXSJNI-JEVSBISLSA-N
MW155.18 g/mol
LogP1.78
Rot. Bonds2

About (E)-3-(2,3,4,5,6-pentadeuteriophenyl)(2,3-13C2)prop-2-enoic acid

(E)-3-(2,3,4,5,6-pentadeuteriophenyl)(2,3-13C2)prop-2-enoic acid (PubChem CID 102009729) has the molecular formula C9H8O2 and a molecular weight of 155.18 g/mol. Its IUPAC name is (E)-3-(2,3,4,5,6-pentadeuteriophenyl)(2,3-13C2)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,3,4,5,6-pentadeuteriophenyl)(2,3-13C2)prop-2-enoic acid
PubChem CID102009729
Molecular FormulaC9H8O2
Molecular Weight155.18 g/mol
Exact Mass155.09
IUPAC Name(E)-3-(2,3,4,5,6-pentadeuteriophenyl)(2,3-13C2)prop-2-enoic acid
SMILES[2H]c1c([2H])c([2H])c(/[13CH]=[13CH]/C(=O)O)c([2H])c1[2H]
InChIInChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+/i1D,2D,3D,4D,5D,6+1,7+1
InChIKeyWBYWAXJHAXSJNI-JEVSBISLSA-N
XLogP1.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.18
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2-hydroxyphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one
CID 71749251
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
(Z)-3-phenylprop-2-enoic acid
CID 5372954
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
(E)-3-(4,5,6,7-tetradeuterio-1H-indol-3-yl)prop-2-enoic acid
CID 172653201
(E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid
CID 19814193
3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoic acid
CID 68584496

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3,4,5,6-pentadeuteriophenyl)(2,3-13C2)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,3,4,5,6-pentadeuteriophenyl)(2,3-13C2)prop-2-enoic acid (CID 102009729) is (E)-3-(2,3,4,5,6-pentadeuteriophenyl)(2,3-13C2)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,3,4,5,6-pentadeuteriophenyl)(2,3-13C2)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,3,4,5,6-pentadeuteriophenyl)(2,3-13C2)prop-2-enoic acid is [2H]c1c([2H])c([2H])c(/[13CH]=[13CH]/C(=O)O)c([2H])c1[2H].
What is the InChIKey of (E)-3-(2,3,4,5,6-pentadeuteriophenyl)(2,3-13C2)prop-2-enoic acid?
The InChIKey is WBYWAXJHAXSJNI-JEVSBISLSA-N. The full InChI is InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+/i1D,2D,3D,4D,5D,6+1,7+1.
What are the key properties of (E)-3-(2,3,4,5,6-pentadeuteriophenyl)(2,3-13C2)prop-2-enoic acid?
(E)-3-(2,3,4,5,6-pentadeuteriophenyl)(2,3-13C2)prop-2-enoic acid has a molecular weight of 155.18 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3,4,5,6-pentadeuteriophenyl)(2,3-13C2)prop-2-enoic acid is sourced from PubChem (CID 102009729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).