(Z)-3-hydroxy-2-(2,4,6-trimethylphenyl)but-2-enoic acid

C13H16O3 — CID 54716620

IUPAC(Z)-3-hydroxy-2-(2,4,6-trimethylphenyl)but-2-enoic acid
SMILESC/C(O)=C(/C(=O)O)c1c(C)cc(C)cc1C
InChIInChI=1S/C13H16O3/c1-7-5-8(2)11(9(3)6-7)12(10(4)14)13(15)16/h5-6,14H,1-4H3,(H,15,16)/b12-10-
InChIKeyLJXXEDNSLJZRST-BENRWUELSA-N
MW220.27 g/mol
LogP2.99
Rot. Bonds2

About (Z)-3-hydroxy-2-(2,4,6-trimethylphenyl)but-2-enoic acid

(Z)-3-hydroxy-2-(2,4,6-trimethylphenyl)but-2-enoic acid (PubChem CID 54716620) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (Z)-3-hydroxy-2-(2,4,6-trimethylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-hydroxy-2-(2,4,6-trimethylphenyl)but-2-enoic acid
PubChem CID54716620
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(Z)-3-hydroxy-2-(2,4,6-trimethylphenyl)but-2-enoic acid
SMILESC/C(O)=C(/C(=O)O)c1c(C)cc(C)cc1C
InChIInChI=1S/C13H16O3/c1-7-5-8(2)11(9(3)6-7)12(10(4)14)13(15)16/h5-6,14H,1-4H3,(H,15,16)/b12-10-
InChIKeyLJXXEDNSLJZRST-BENRWUELSA-N
XLogP2.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-3-(2,4,6-trimethylphenyl)but-2-enoic acid
CID 82048650
1-(2,4,6-trimethylphenyl)ethanone;hydrochloride
CID 131862336
2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444
trihydroxy-(2,4,6-trimethylbenzoyl)phosphanium
CID 159688001
CID 140911137
CID 140911137
CID 174550209
CID 174550209
2-acetyl-3,5-dimethylbenzaldehyde
CID 171014762
1-(2-hydroxy-4,6-dimethylphenyl)ethanone
CID 139057763
2,2-bis(2,4,6-trimethylphenyl)ethenyl acetate
CID 10426295
gallium tris(2,4,6-trimethylbenzoate)
CID 22604109
ethane;phenyl-(2,4,6-trimethylphenyl)methanone
CID 90795600
(2,4,6-trimethylbenzoyl)phosphinous acid
CID 69266180

Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-2-(2,4,6-trimethylphenyl)but-2-enoic acid?
The IUPAC name of (Z)-3-hydroxy-2-(2,4,6-trimethylphenyl)but-2-enoic acid (CID 54716620) is (Z)-3-hydroxy-2-(2,4,6-trimethylphenyl)but-2-enoic acid.
What is the SMILES notation for (Z)-3-hydroxy-2-(2,4,6-trimethylphenyl)but-2-enoic acid?
The canonical SMILES for (Z)-3-hydroxy-2-(2,4,6-trimethylphenyl)but-2-enoic acid is C/C(O)=C(/C(=O)O)c1c(C)cc(C)cc1C.
What is the InChIKey of (Z)-3-hydroxy-2-(2,4,6-trimethylphenyl)but-2-enoic acid?
The InChIKey is LJXXEDNSLJZRST-BENRWUELSA-N. The full InChI is InChI=1S/C13H16O3/c1-7-5-8(2)11(9(3)6-7)12(10(4)14)13(15)16/h5-6,14H,1-4H3,(H,15,16)/b12-10-.
What are the key properties of (Z)-3-hydroxy-2-(2,4,6-trimethylphenyl)but-2-enoic acid?
(Z)-3-hydroxy-2-(2,4,6-trimethylphenyl)but-2-enoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-2-(2,4,6-trimethylphenyl)but-2-enoic acid is sourced from PubChem (CID 54716620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).