(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

C9H8O3 — CID 175665468

IUPAC(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
SMILESO=[13C](O)/[13CH]=[13CH]/[13c]1[13cH][13cH][13c](O)[13cH][13cH]1
InChIInChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1
InChIKeyNGSWKAQJJWESNS-VHQBJQPISA-N
MW173.09 g/mol
LogP1.49
Rot. Bonds2

About (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

(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 (PubChem CID 175665468) has the molecular formula C9H8O3 and a molecular weight of 173.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175665468
Molecular FormulaC9H8O3
Molecular Weight173.09 g/mol
Exact Mass173.08
IUPAC Name(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
SMILESO=[13C](O)/[13CH]=[13CH]/[13c]1[13cH][13cH][13c](O)[13cH][13cH]1
InChIInChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1
InChIKeyNGSWKAQJJWESNS-VHQBJQPISA-N
XLogP1.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.09
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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(Z)-3-phenylprop-2-enoic acid
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3,4-dihydroxybenzoic acid;4-hydroxybenzoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
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azanium 4-[(E)-2-carboxyethenyl]phenolate
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=[13C](O)/[13CH]=[13CH]/[13c]1[13cH][13cH][13c](O)[13cH][13cH]1.
What is the InChIKey of (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?
The InChIKey is NGSWKAQJJWESNS-VHQBJQPISA-N. The full InChI is InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1.
What are the key properties of (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?
(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 has a molecular weight of 173.09 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175665468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).