(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one

C11H12O3 — CID 5354238

IUPAC(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one
SMILESCOc1cc(/C=C/C(C)=O)ccc1O
InChIInChI=1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3/b4-3+
InChIKeyAFWKBSMFXWNGRE-ONEGZZNKSA-N
MW192.21 g/mol
LogP2.00
Rot. Bonds3

About (E)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one

(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one (PubChem CID 5354238) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (E)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one
PubChem CID5354238
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one
SMILESCOc1cc(/C=C/C(C)=O)ccc1O
InChIInChI=1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3/b4-3+
InChIKeyAFWKBSMFXWNGRE-ONEGZZNKSA-N
XLogP2.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Eugenol
CID 3314
Vanillin
CID 1183
Ferulic Acid
CID 445858
Methyleugenol
CID 7127
Isoeugenol
CID 853433
Curcumin
CID 969516
Tetrahydrocurcumin
CID 124072
Ethylvanillin
CID 8467
Acetovanillone
CID 2214
4-Vinylguaiacol
CID 332
2-Methoxy-4-Methylphenol
CID 7144
Zingerone
CID 31211

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one?
The IUPAC name of (E)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one (CID 5354238) is (E)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one is COc1cc(/C=C/C(C)=O)ccc1O.
What is the InChIKey of (E)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one?
The InChIKey is AFWKBSMFXWNGRE-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3/b4-3+.
What are the key properties of (E)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one?
(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one has a molecular weight of 192.21 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 5354238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).