1-(furan-2-yl)-4-methylpentane-1,3-dione

C10H12O3 — CID 62875308

IUPAC1-(furan-2-yl)-4-methylpentane-1,3-dione
SMILESCC(C)C(=O)CC(=O)c1ccco1
InChIInChI=1S/C10H12O3/c1-7(2)8(11)6-9(12)10-4-3-5-13-10/h3-5,7H,6H2,1-2H3
InChIKeyOCKWUASFLWNWPF-UHFFFAOYSA-N
MW180.20 g/mol
LogP2.08
Rot. Bonds4

About 1-(furan-2-yl)-4-methylpentane-1,3-dione

1-(furan-2-yl)-4-methylpentane-1,3-dione (PubChem CID 62875308) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 1-(furan-2-yl)-4-methylpentane-1,3-dione.

Molecular Properties

Compound Name1-(furan-2-yl)-4-methylpentane-1,3-dione
PubChem CID62875308
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name1-(furan-2-yl)-4-methylpentane-1,3-dione
SMILESCC(C)C(=O)CC(=O)c1ccco1
InChIInChI=1S/C10H12O3/c1-7(2)8(11)6-9(12)10-4-3-5-13-10/h3-5,7H,6H2,1-2H3
InChIKeyOCKWUASFLWNWPF-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
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

ethane;1-(furan-2-yl)butane-1,3-dione
CID 145463409
calcium;1-(furan-2-yl)butane-1,3-dione;hydride
CID 173386868
4-fluoro-1-(furan-2-yl)-4-methylpentane-1,3-dione
CID 90929550
1-(furan-2-yl)-4-methoxy-4-methylpentane-1,3-dione
CID 165483416
1-(furan-2-yl)-2-(3-methylbutan-2-ylsulfonyl)ethanone
CID 107767579
ethyl 3-(furan-2-yl)-3-oxopropanoate
CID 2759240
4,4-difluoro-1-(furan-2-yl)pentane-1,3-dione
CID 102033516
1-(furan-2-yl)-2-(2-methylpropoxy)ethanone
CID 43798717
1,3-bis(furan-2-yl)-2-methylpropane-1,3-dione
CID 15262340
1-cyclopropyl-3-(furan-2-yl)propane-1,3-dione
CID 43138918
sodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride
CID 175451832
methyl 2-ethyl-4-(furan-2-yl)-4-oxobutanoate
CID 15759449

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-4-methylpentane-1,3-dione?
The IUPAC name of 1-(furan-2-yl)-4-methylpentane-1,3-dione (CID 62875308) is 1-(furan-2-yl)-4-methylpentane-1,3-dione.
What is the SMILES notation for 1-(furan-2-yl)-4-methylpentane-1,3-dione?
The canonical SMILES for 1-(furan-2-yl)-4-methylpentane-1,3-dione is CC(C)C(=O)CC(=O)c1ccco1.
What is the InChIKey of 1-(furan-2-yl)-4-methylpentane-1,3-dione?
The InChIKey is OCKWUASFLWNWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-7(2)8(11)6-9(12)10-4-3-5-13-10/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-(furan-2-yl)-4-methylpentane-1,3-dione?
1-(furan-2-yl)-4-methylpentane-1,3-dione has a molecular weight of 180.20 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-4-methylpentane-1,3-dione is sourced from PubChem (CID 62875308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).