2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid

C8H8O3 — CID 11019130

IUPAC2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid
SMILESO=C(O)C(O)[13c]1[13cH][13cH][13cH][13cH][13cH]1
InChIInChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKeyIWYDHOAUDWTVEP-IDEBNGHGSA-N
MW158.10 g/mol
LogP0.80
Rot. Bonds2

About 2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid

2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid (PubChem CID 11019130) has the molecular formula C8H8O3 and a molecular weight of 158.10 g/mol. Its IUPAC name is 2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid
PubChem CID11019130
Molecular FormulaC8H8O3
Molecular Weight158.10 g/mol
Exact Mass158.07
IUPAC Name2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid
SMILESO=C(O)C(O)[13c]1[13cH][13cH][13cH][13cH][13cH]1
InChIInChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKeyIWYDHOAUDWTVEP-IDEBNGHGSA-N
XLogP0.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.10
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-hydroxy-2-phenylacetic acid
CID 139040954
(2S)-2-hydroxy-2-phenylacetic acid;hydrate
CID 139987845
(2S)-2-hydroxy-2-phenylacetic acid;hydrochloride
CID 141322731
(2R)-2-hydroxy-2-phenylacetic acid;hydrate
CID 69001631
(2R)-2-hydroxy-2-phenylacetic acid;rhodium
CID 174857137
azane;2-hydroxy-2-phenylacetic acid
CID 23617102
(2R)-2-hydroxy-2-phenylacetic acid;zinc
CID 57473641
azane;(2R)-2-hydroxy-2-phenylacetic acid;hydrate
CID 70117102
magnesium;hydride;2-hydroxy-2-phenylacetic acid
CID 173047691
barium(2+);hydride;2-hydroxy-2-phenylacetic acid
CID 172999796
acetic acid;2-hydroxy-2-phenylacetic acid
CID 67499056
calcium;magnesium;hydride;(2R)-2-hydroxy-2-phenylacetic acid
CID 174709694

Frequently Asked Questions

What is the IUPAC name of 2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid?
The IUPAC name of 2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid (CID 11019130) is 2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid?
The canonical SMILES for 2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid is O=C(O)C(O)[13c]1[13cH][13cH][13cH][13cH][13cH]1.
What is the InChIKey of 2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid?
The InChIKey is IWYDHOAUDWTVEP-IDEBNGHGSA-N. The full InChI is InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/i1+1,2+1,3+1,4+1,5+1,6+1.
What are the key properties of 2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid?
2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid has a molecular weight of 158.10 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid is sourced from PubChem (CID 11019130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).