(E)-3-(2-hydroxy-6-methylphenyl)but-2-enoic acid

C11H12O3 — CID 83950074

IUPAC(E)-3-(2-hydroxy-6-methylphenyl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1c(C)cccc1O
InChIInChI=1S/C11H12O3/c1-7-4-3-5-9(12)11(7)8(2)6-10(13)14/h3-6,12H,1-2H3,(H,13,14)/b8-6+
InChIKeyVQCRGRQIXGCBIR-SOFGYWHQSA-N
MW192.21 g/mol
LogP2.19
Rot. Bonds2

About (E)-3-(2-hydroxy-6-methylphenyl)but-2-enoic acid

(E)-3-(2-hydroxy-6-methylphenyl)but-2-enoic acid (PubChem CID 83950074) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (E)-3-(2-hydroxy-6-methylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-hydroxy-6-methylphenyl)but-2-enoic acid
PubChem CID83950074
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(E)-3-(2-hydroxy-6-methylphenyl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1c(C)cccc1O
InChIInChI=1S/C11H12O3/c1-7-4-3-5-9(12)11(7)8(2)6-10(13)14/h3-6,12H,1-2H3,(H,13,14)/b8-6+
InChIKeyVQCRGRQIXGCBIR-SOFGYWHQSA-N
XLogP2.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.19
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

(Z)-3-[2-(dimethylcarbamoylsulfanyl)-6-hydroxyphenyl]but-2-enoic acid
CID 88506461
(E)-3-(2,3,5,6-tetramethylphenyl)but-2-enoic acid
CID 82285492
(E)-3-(2,4,6-trimethylphenyl)but-2-enoic acid
CID 82048650
(E)-3-[4-(2,3-dimethylphenyl)phenyl]but-2-enoic acid
CID 82092013
3-(2-hydroxy-4-methylphenyl)but-2-enoic acid
CID 130606734
4-(2,6-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 703224
(2E)-2-amino-1-(2-hydroxy-6-methylphenyl)-3-methylpenta-2,4-dien-1-one
CID 155327690
2-[(Z)-but-2-en-2-yl]-1,3-dimethylbenzene;ethane
CID 144812182
carbanide;1-(2,6-dimethylphenyl)ethanone;yttrium
CID 159397931
2-ethanehydrazonoyl-3-methylphenol
CID 137274305
(E)-3-(4-methoxy-2-methyl-1H-indol-3-yl)but-2-enoic acid
CID 82279144
(E)-3-(7-ethyl-2-methyl-1H-indol-3-yl)but-2-enoic acid
CID 82279146

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-hydroxy-6-methylphenyl)but-2-enoic acid?
The IUPAC name of (E)-3-(2-hydroxy-6-methylphenyl)but-2-enoic acid (CID 83950074) is (E)-3-(2-hydroxy-6-methylphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(2-hydroxy-6-methylphenyl)but-2-enoic acid?
The canonical SMILES for (E)-3-(2-hydroxy-6-methylphenyl)but-2-enoic acid is C/C(=C\C(=O)O)c1c(C)cccc1O.
What is the InChIKey of (E)-3-(2-hydroxy-6-methylphenyl)but-2-enoic acid?
The InChIKey is VQCRGRQIXGCBIR-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H12O3/c1-7-4-3-5-9(12)11(7)8(2)6-10(13)14/h3-6,12H,1-2H3,(H,13,14)/b8-6+.
What are the key properties of (E)-3-(2-hydroxy-6-methylphenyl)but-2-enoic acid?
(E)-3-(2-hydroxy-6-methylphenyl)but-2-enoic acid has a molecular weight of 192.21 g/mol, XLogP of 2.19, 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-6-methylphenyl)but-2-enoic acid is sourced from PubChem (CID 83950074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).