(E)-3-(2-hydroxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid

C13H16O3 — CID 59881577

IUPAC(E)-3-(2-hydroxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid
SMILESCc1c(C)c(C)c(/C=C/C(=O)O)c(O)c1C
InChIInChI=1S/C13H16O3/c1-7-8(2)10(4)13(16)11(9(7)3)5-6-12(14)15/h5-6,16H,1-4H3,(H,14,15)/b6-5+
InChIKeyVADMOJVRZXVYCS-AATRIKPKSA-N
MW220.27 g/mol
LogP2.72
Rot. Bonds2

About (E)-3-(2-hydroxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid

(E)-3-(2-hydroxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid (PubChem CID 59881577) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (E)-3-(2-hydroxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-hydroxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid
PubChem CID59881577
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(E)-3-(2-hydroxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid
SMILESCc1c(C)c(C)c(/C=C/C(=O)O)c(O)c1C
InChIInChI=1S/C13H16O3/c1-7-8(2)10(4)13(16)11(9(7)3)5-6-12(14)15/h5-6,16H,1-4H3,(H,14,15)/b6-5+
InChIKeyVADMOJVRZXVYCS-AATRIKPKSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid
CID 59881579
3-(2,6-dihydroxy-4-methylphenyl)prop-2-enoic acid
CID 74315797
3-(4-hydroxy-2,3,5,6-tetramethoxyphenyl)prop-2-enoic acid
CID 141398718
3-(2,3,6-trihydroxyphenyl)prop-2-enoic acid
CID 91065425
(E)-1,3-bis(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 59942137
(E)-3-(3-fluoro-2,6-dimethylphenyl)prop-2-enoic acid
CID 119015106
(E)-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 25219334
3-(2,4,6-triiodophenyl)prop-2-enoic acid
CID 67368304
(E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoic acid
CID 743193
3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 169460440
3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)prop-2-enoic acid
CID 169461203
3-(2-amino-6-methylphenyl)prop-2-enoic acid
CID 169460334

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-hydroxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-hydroxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid (CID 59881577) is (E)-3-(2-hydroxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-hydroxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-hydroxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid is Cc1c(C)c(C)c(/C=C/C(=O)O)c(O)c1C.
What is the InChIKey of (E)-3-(2-hydroxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid?
The InChIKey is VADMOJVRZXVYCS-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16O3/c1-7-8(2)10(4)13(16)11(9(7)3)5-6-12(14)15/h5-6,16H,1-4H3,(H,14,15)/b6-5+.
What are the key properties of (E)-3-(2-hydroxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid?
(E)-3-(2-hydroxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-hydroxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid is sourced from PubChem (CID 59881577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).