4-[5-(hydroxymethyl)furan-2-yl]but-3-en-2-one

C9H10O3 — CID 66936256

IUPAC4-[5-(hydroxymethyl)furan-2-yl]but-3-en-2-one
SMILESCC(=O)C=Cc1ccc(CO)o1
InChIInChI=1S/C9H10O3/c1-7(11)2-3-8-4-5-9(6-10)12-8/h2-5,10H,6H2,1H3
InChIKeyFCGIQKXMUQPTPR-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.37
Rot. Bonds3

About 4-[5-(hydroxymethyl)furan-2-yl]but-3-en-2-one

4-[5-(hydroxymethyl)furan-2-yl]but-3-en-2-one (PubChem CID 66936256) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 4-[5-(hydroxymethyl)furan-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name4-[5-(hydroxymethyl)furan-2-yl]but-3-en-2-one
PubChem CID66936256
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name4-[5-(hydroxymethyl)furan-2-yl]but-3-en-2-one
SMILESCC(=O)C=Cc1ccc(CO)o1
InChIInChI=1S/C9H10O3/c1-7(11)2-3-8-4-5-9(6-10)12-8/h2-5,10H,6H2,1H3
InChIKeyFCGIQKXMUQPTPR-UHFFFAOYSA-N
XLogP1.37
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.37
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 4-[5-(hydroxymethyl)furan-2-yl]but-3-en-2-one?
The IUPAC name of 4-[5-(hydroxymethyl)furan-2-yl]but-3-en-2-one (CID 66936256) is 4-[5-(hydroxymethyl)furan-2-yl]but-3-en-2-one.
What is the SMILES notation for 4-[5-(hydroxymethyl)furan-2-yl]but-3-en-2-one?
The canonical SMILES for 4-[5-(hydroxymethyl)furan-2-yl]but-3-en-2-one is CC(=O)C=Cc1ccc(CO)o1.
What is the InChIKey of 4-[5-(hydroxymethyl)furan-2-yl]but-3-en-2-one?
The InChIKey is FCGIQKXMUQPTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-7(11)2-3-8-4-5-9(6-10)12-8/h2-5,10H,6H2,1H3.
What are the key properties of 4-[5-(hydroxymethyl)furan-2-yl]but-3-en-2-one?
4-[5-(hydroxymethyl)furan-2-yl]but-3-en-2-one has a molecular weight of 166.18 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(hydroxymethyl)furan-2-yl]but-3-en-2-one is sourced from PubChem (CID 66936256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).