3-(furan-2-yl)pentane-2,4-dione

C9H10O3 — CID 12548240

IUPAC3-(furan-2-yl)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)c1ccco1
InChIInChI=1S/C9H10O3/c1-6(10)9(7(2)11)8-4-3-5-12-8/h3-5,9H,1-2H3
InChIKeyYLHHGNLPMSROAJ-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.54
Rot. Bonds3

About 3-(furan-2-yl)pentane-2,4-dione

3-(furan-2-yl)pentane-2,4-dione (PubChem CID 12548240) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3-(furan-2-yl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(furan-2-yl)pentane-2,4-dione
PubChem CID12548240
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name3-(furan-2-yl)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)c1ccco1
InChIInChI=1S/C9H10O3/c1-6(10)9(7(2)11)8-4-3-5-12-8/h3-5,9H,1-2H3
InChIKeyYLHHGNLPMSROAJ-UHFFFAOYSA-N
XLogP1.54
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(furan-2-yl)propanedioic acid
CID 19790856
4-(furan-2-yl)-4-hydroxy-3-methylbutan-2-one
CID 14223499
N-[1-(furan-2-yl)ethyl]acetamide
CID 22460009
4-chloro-4-(furan-2-yl)butan-2-one
CID 70536237
2-(furan-2-yl)propanamide;hydrochloride
CID 69414482
2,2-bis(furan-2-yl)acetyl chloride
CID 87723454
3-(furan-2-ylmethyl)pentane-2,4-dione
CID 101387929
2-(furan-2-yl)-3,3-dimethylbutanoic acid
CID 83817123
(3S,4S)-3-azido-4-(furan-2-yl)-4-hydroxybutan-2-one
CID 102234725
2-(furan-2-yl)-2-hydroxyacetate
CID 4549959
(3S)-3-amino-3-(furan-2-yl)-2,2-dimethylpropanoic acid
CID 55292739
methyl 2-(furan-2-yl)-2-methoxyacetate
CID 173192079

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)pentane-2,4-dione?
The IUPAC name of 3-(furan-2-yl)pentane-2,4-dione (CID 12548240) is 3-(furan-2-yl)pentane-2,4-dione.
What is the SMILES notation for 3-(furan-2-yl)pentane-2,4-dione?
The canonical SMILES for 3-(furan-2-yl)pentane-2,4-dione is CC(=O)C(C(C)=O)c1ccco1.
What is the InChIKey of 3-(furan-2-yl)pentane-2,4-dione?
The InChIKey is YLHHGNLPMSROAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-6(10)9(7(2)11)8-4-3-5-12-8/h3-5,9H,1-2H3.
What are the key properties of 3-(furan-2-yl)pentane-2,4-dione?
3-(furan-2-yl)pentane-2,4-dione has a molecular weight of 166.18 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)pentane-2,4-dione is sourced from PubChem (CID 12548240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).