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

C11H12O2 — CID 736889

IUPAC(E)-4-(4-methoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(/C=C/C(C)=O)cc1
InChIInChI=1S/C11H12O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h3-8H,1-2H3/b4-3+
InChIKeyWRRZKDVBPZBNJN-ONEGZZNKSA-N
MW176.21 g/mol
LogP2.30
Rot. Bonds3

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

(E)-4-(4-methoxyphenyl)but-3-en-2-one (PubChem CID 736889) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is (E)-4-(4-methoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-methoxyphenyl)but-3-en-2-one
PubChem CID736889
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name(E)-4-(4-methoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(/C=C/C(C)=O)cc1
InChIInChI=1S/C11H12O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h3-8H,1-2H3/b4-3+
InChIKeyWRRZKDVBPZBNJN-ONEGZZNKSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-4-(4-methoxyphenyl)but-3-en-2-one?
The IUPAC name of (E)-4-(4-methoxyphenyl)but-3-en-2-one (CID 736889) is (E)-4-(4-methoxyphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-methoxyphenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(4-methoxyphenyl)but-3-en-2-one is COc1ccc(/C=C/C(C)=O)cc1.
What is the InChIKey of (E)-4-(4-methoxyphenyl)but-3-en-2-one?
The InChIKey is WRRZKDVBPZBNJN-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H12O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h3-8H,1-2H3/b4-3+.
What are the key properties of (E)-4-(4-methoxyphenyl)but-3-en-2-one?
(E)-4-(4-methoxyphenyl)but-3-en-2-one has a molecular weight of 176.21 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 736889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).