2-[(4-hydroxy-3-methylphenyl)methylidene]butanoic acid

C12H14O3 — CID 67390868

IUPAC2-[(4-hydroxy-3-methylphenyl)methylidene]butanoic acid
SMILESCCC(=Cc1ccc(O)c(C)c1)C(=O)O
InChIInChI=1S/C12H14O3/c1-3-10(12(14)15)7-9-4-5-11(13)8(2)6-9/h4-7,13H,3H2,1-2H3,(H,14,15)
InChIKeyYWWWSGNJVPSJEC-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.58
Rot. Bonds3

About 2-[(4-hydroxy-3-methylphenyl)methylidene]butanoic acid

2-[(4-hydroxy-3-methylphenyl)methylidene]butanoic acid (PubChem CID 67390868) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-methylphenyl)methylidene]butanoic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-3-methylphenyl)methylidene]butanoic acid
PubChem CID67390868
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2-[(4-hydroxy-3-methylphenyl)methylidene]butanoic acid
SMILESCCC(=Cc1ccc(O)c(C)c1)C(=O)O
InChIInChI=1S/C12H14O3/c1-3-10(12(14)15)7-9-4-5-11(13)8(2)6-9/h4-7,13H,3H2,1-2H3,(H,14,15)
InChIKeyYWWWSGNJVPSJEC-UHFFFAOYSA-N
XLogP2.58
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.58
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

2-[(3-bromo-4-hydroxyphenyl)methylidene]butanoic acid
CID 67390376
(3E)-3-[(4-hydroxy-3-methylphenyl)methylidene]hexane-2,5-dione
CID 155415605
2-[[3-methyl-4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]methylidene]butanoic acid
CID 123873968
(2E)-2-[(4-amino-3-fluorophenyl)methylidene]butanoic acid
CID 141433671
(2Z)-2-[(3-bromophenyl)methylidene]butanoic acid
CID 88925191
2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid
CID 74251589
2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 78137091
(2E)-2-[(1-methylindol-6-yl)methylidene]butanoic acid
CID 67290795
2-[(3,4-dihydroxyphenyl)methylidene]-5-methylhex-4-enoic acid
CID 67411893
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-4-oxobutanoic acid
CID 57390741
2-[[3-(4-hydroxy-2,3,5-trimethylanilino)phenyl]methylidene]butanoic acid
CID 139627310
(Z)-3-(4-hydroxy-3-methylphenyl)-2-methylprop-2-enenitrile
CID 89222772

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3-methylphenyl)methylidene]butanoic acid?
The IUPAC name of 2-[(4-hydroxy-3-methylphenyl)methylidene]butanoic acid (CID 67390868) is 2-[(4-hydroxy-3-methylphenyl)methylidene]butanoic acid.
What is the SMILES notation for 2-[(4-hydroxy-3-methylphenyl)methylidene]butanoic acid?
The canonical SMILES for 2-[(4-hydroxy-3-methylphenyl)methylidene]butanoic acid is CCC(=Cc1ccc(O)c(C)c1)C(=O)O.
What is the InChIKey of 2-[(4-hydroxy-3-methylphenyl)methylidene]butanoic acid?
The InChIKey is YWWWSGNJVPSJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-10(12(14)15)7-9-4-5-11(13)8(2)6-9/h4-7,13H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-[(4-hydroxy-3-methylphenyl)methylidene]butanoic acid?
2-[(4-hydroxy-3-methylphenyl)methylidene]butanoic acid has a molecular weight of 206.24 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-methylphenyl)methylidene]butanoic acid is sourced from PubChem (CID 67390868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).