4-[4-(hydroxymethyl)furan-2-yl]-3-propan-2-ylpent-3-en-2-one

C13H18O3 — CID 123803259

IUPAC4-[4-(hydroxymethyl)furan-2-yl]-3-propan-2-ylpent-3-en-2-one
SMILESCC(=O)C(=C(C)c1cc(CO)co1)C(C)C
InChIInChI=1S/C13H18O3/c1-8(2)13(10(4)15)9(3)12-5-11(6-14)7-16-12/h5,7-8,14H,6H2,1-4H3
InChIKeyJMRJXPFBIGKZFR-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.79
Rot. Bonds4

About 4-[4-(hydroxymethyl)furan-2-yl]-3-propan-2-ylpent-3-en-2-one

4-[4-(hydroxymethyl)furan-2-yl]-3-propan-2-ylpent-3-en-2-one (PubChem CID 123803259) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)furan-2-yl]-3-propan-2-ylpent-3-en-2-one.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)furan-2-yl]-3-propan-2-ylpent-3-en-2-one
PubChem CID123803259
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name4-[4-(hydroxymethyl)furan-2-yl]-3-propan-2-ylpent-3-en-2-one
SMILESCC(=O)C(=C(C)c1cc(CO)co1)C(C)C
InChIInChI=1S/C13H18O3/c1-8(2)13(10(4)15)9(3)12-5-11(6-14)7-16-12/h5,7-8,14H,6H2,1-4H3
InChIKeyJMRJXPFBIGKZFR-UHFFFAOYSA-N
XLogP2.79
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.79
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

4-(5-ethylfuran-2-yl)-3-propan-2-ylpent-3-en-2-one
CID 123170386
methyl 4-(2-sulfanylpropyl)furan-2-carboxylate
CID 138630113
(5-acetylfuran-3-yl)methyl acetate
CID 18367906
(3Z)-4-methyl-3-[methylamino-(4-phenylfuran-2-yl)methylidene]pentan-2-one
CID 144700356
3-methyl-4-(1,2-oxazol-4-yl)butan-2-one
CID 79429663
3-bromo-5-(hydroxymethyl)pyran-2-one
CID 121232205
N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide
CID 126497094
3-propan-2-yl-4-thiophen-3-ylpent-3-en-2-one
CID 123751253
1-[4-[(4-methoxyphenyl)methyl]furan-2-yl]ethanone
CID 141104221
[5-[(dimethylamino)methyl]furan-3-yl]methanol
CID 22921719
(5-triethylsilylfuran-3-yl)methanol
CID 15037035
(4-chloropyrimidin-5-yl)-[4-(hydroxymethyl)furan-2-yl]methanone
CID 118628740

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)furan-2-yl]-3-propan-2-ylpent-3-en-2-one?
The IUPAC name of 4-[4-(hydroxymethyl)furan-2-yl]-3-propan-2-ylpent-3-en-2-one (CID 123803259) is 4-[4-(hydroxymethyl)furan-2-yl]-3-propan-2-ylpent-3-en-2-one.
What is the SMILES notation for 4-[4-(hydroxymethyl)furan-2-yl]-3-propan-2-ylpent-3-en-2-one?
The canonical SMILES for 4-[4-(hydroxymethyl)furan-2-yl]-3-propan-2-ylpent-3-en-2-one is CC(=O)C(=C(C)c1cc(CO)co1)C(C)C.
What is the InChIKey of 4-[4-(hydroxymethyl)furan-2-yl]-3-propan-2-ylpent-3-en-2-one?
The InChIKey is JMRJXPFBIGKZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-8(2)13(10(4)15)9(3)12-5-11(6-14)7-16-12/h5,7-8,14H,6H2,1-4H3.
What are the key properties of 4-[4-(hydroxymethyl)furan-2-yl]-3-propan-2-ylpent-3-en-2-one?
4-[4-(hydroxymethyl)furan-2-yl]-3-propan-2-ylpent-3-en-2-one has a molecular weight of 222.28 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)furan-2-yl]-3-propan-2-ylpent-3-en-2-one is sourced from PubChem (CID 123803259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).