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

C11H12O3 — CID 59039607

IUPAC(Z)-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-ARJAWSKDSA-N
MW192.21 g/mol
LogP2.00
Rot. Bonds3

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

(Z)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one (PubChem CID 59039607) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (Z)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one
PubChem CID59039607
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(Z)-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-ARJAWSKDSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one?
The IUPAC name of (Z)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one (CID 59039607) is (Z)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one.
What is the SMILES notation for (Z)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one?
The canonical SMILES for (Z)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one is COc1cc(/C=C\C(C)=O)ccc1O.
What is the InChIKey of (Z)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one?
The InChIKey is AFWKBSMFXWNGRE-ARJAWSKDSA-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 (Z)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one?
(Z)-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 (Z)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 59039607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).