(E)-4-(5-methylfuran-2-yl)but-3-en-2-one

C9H10O2 — CID 6075631

IUPAC(E)-4-(5-methylfuran-2-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(C)o1
InChIInChI=1S/C9H10O2/c1-7(10)3-5-9-6-4-8(2)11-9/h3-6H,1-2H3/b5-3+
InChIKeyFKNBELIGEMXLJS-HWKANZROSA-N
MW150.18 g/mol
LogP2.19
Rot. Bonds2

About (E)-4-(5-methylfuran-2-yl)but-3-en-2-one

(E)-4-(5-methylfuran-2-yl)but-3-en-2-one (PubChem CID 6075631) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is (E)-4-(5-methylfuran-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(5-methylfuran-2-yl)but-3-en-2-one
PubChem CID6075631
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name(E)-4-(5-methylfuran-2-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(C)o1
InChIInChI=1S/C9H10O2/c1-7(10)3-5-9-6-4-8(2)11-9/h3-6H,1-2H3/b5-3+
InChIKeyFKNBELIGEMXLJS-HWKANZROSA-N
XLogP2.19
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 52.19
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-(5-methylfuran-2-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(5-methylfuran-2-yl)but-3-en-2-one (CID 6075631) is (E)-4-(5-methylfuran-2-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(5-methylfuran-2-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(5-methylfuran-2-yl)but-3-en-2-one is CC(=O)/C=C/c1ccc(C)o1.
What is the InChIKey of (E)-4-(5-methylfuran-2-yl)but-3-en-2-one?
The InChIKey is FKNBELIGEMXLJS-HWKANZROSA-N. The full InChI is InChI=1S/C9H10O2/c1-7(10)3-5-9-6-4-8(2)11-9/h3-6H,1-2H3/b5-3+.
What are the key properties of (E)-4-(5-methylfuran-2-yl)but-3-en-2-one?
(E)-4-(5-methylfuran-2-yl)but-3-en-2-one has a molecular weight of 150.18 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-methylfuran-2-yl)but-3-en-2-one is sourced from PubChem (CID 6075631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).