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

C10H12O3 — CID 101387929

IUPAC3-(furan-2-ylmethyl)pentane-2,4-dione
SMILESCC(=O)C(Cc1ccco1)C(C)=O
InChIInChI=1S/C10H12O3/c1-7(11)10(8(2)12)6-9-4-3-5-13-9/h3-5,10H,6H2,1-2H3
InChIKeyFCQOGNAQDSTARS-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.62
Rot. Bonds4

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

3-(furan-2-ylmethyl)pentane-2,4-dione (PubChem CID 101387929) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)pentane-2,4-dione
PubChem CID101387929
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name3-(furan-2-ylmethyl)pentane-2,4-dione
SMILESCC(=O)C(Cc1ccco1)C(C)=O
InChIInChI=1S/C10H12O3/c1-7(11)10(8(2)12)6-9-4-3-5-13-9/h3-5,10H,6H2,1-2H3
InChIKeyFCQOGNAQDSTARS-UHFFFAOYSA-N
XLogP1.62
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(furan-2-ylmethyl)pentane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(furan-2-ylmethyl)-3-methoxy-3-oxopropanoic acid
CID 97184369
(2S)-2-(furan-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666114
2-(2-methylpropyl)furan;propanoic acid
CID 158583493
(2S)-2-(furan-2-ylmethyl)butanoic acid
CID 38989143
2-(furan-2-yl)ethane-1,1-diol
CID 156698008
methyl (2S)-3-(furan-2-yl)-2-hydroxypropanoate
CID 15638338
1-(furan-2-yl)propan-2-yl carbamate
CID 67843163
ethyl 2-amino-3-(furan-2-yl)propanoate
CID 22608494
2,3-bis(furan-2-yl)propanoic acid
CID 151762874
(2S)-2-(azaniumylmethyl)-3-(furan-2-yl)propanoate
CID 42329415
3-chloro-N-[1-(furan-2-yl)propan-2-yl]-2-methylpropanamide
CID 62728492
2-(2-ethylbutyl)furan
CID 68844643

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)pentane-2,4-dione?
The IUPAC name of 3-(furan-2-ylmethyl)pentane-2,4-dione (CID 101387929) is 3-(furan-2-ylmethyl)pentane-2,4-dione.
What is the SMILES notation for 3-(furan-2-ylmethyl)pentane-2,4-dione?
The canonical SMILES for 3-(furan-2-ylmethyl)pentane-2,4-dione is CC(=O)C(Cc1ccco1)C(C)=O.
What is the InChIKey of 3-(furan-2-ylmethyl)pentane-2,4-dione?
The InChIKey is FCQOGNAQDSTARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-7(11)10(8(2)12)6-9-4-3-5-13-9/h3-5,10H,6H2,1-2H3.
What are the key properties of 3-(furan-2-ylmethyl)pentane-2,4-dione?
3-(furan-2-ylmethyl)pentane-2,4-dione has a molecular weight of 180.20 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)pentane-2,4-dione is sourced from PubChem (CID 101387929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).