ethane;1-(furan-2-yl)butane-1,3-dione

C10H14O3 — CID 145463409

IUPACethane;1-(furan-2-yl)butane-1,3-dione
SMILESCC.CC(=O)CC(=O)c1ccco1
InChIInChI=1S/C8H8O3.C2H6/c1-6(9)5-7(10)8-3-2-4-11-8;1-2/h2-4H,5H2,1H3;1-2H3
InChIKeyXBUHMFZRSYNTSK-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.47
Rot. Bonds3

About ethane;1-(furan-2-yl)butane-1,3-dione

ethane;1-(furan-2-yl)butane-1,3-dione (PubChem CID 145463409) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethane;1-(furan-2-yl)butane-1,3-dione.

Molecular Properties

Compound Nameethane;1-(furan-2-yl)butane-1,3-dione
PubChem CID145463409
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameethane;1-(furan-2-yl)butane-1,3-dione
SMILESCC.CC(=O)CC(=O)c1ccco1
InChIInChI=1S/C8H8O3.C2H6/c1-6(9)5-7(10)8-3-2-4-11-8;1-2/h2-4H,5H2,1H3;1-2H3
InChIKeyXBUHMFZRSYNTSK-UHFFFAOYSA-N
XLogP2.47
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.47
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

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-methylpentane-1,3-dione
CID 62875308
ethyl 3-(furan-2-yl)-3-oxopropanoate
CID 2759240
4,4-difluoro-1-(furan-2-yl)pentane-1,3-dione
CID 102033516
aminomethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethane
CID 144767506
1-cyclopropyl-3-(furan-2-yl)propane-1,3-dione
CID 43138918
sodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride
CID 175451832
1-(furan-2-yl)-4-methoxy-4-methylpentane-1,3-dione
CID 165483416
4-bromo-1-(furan-2-yl)butan-1-one
CID 3503830
3-(ethylamino)-1-(furan-2-yl)propan-1-one
CID 67303302
1-(furan-2-yl)-2-(propylamino)ethanone
CID 14188381

Frequently Asked Questions

What is the IUPAC name of ethane;1-(furan-2-yl)butane-1,3-dione?
The IUPAC name of ethane;1-(furan-2-yl)butane-1,3-dione (CID 145463409) is ethane;1-(furan-2-yl)butane-1,3-dione.
What is the SMILES notation for ethane;1-(furan-2-yl)butane-1,3-dione?
The canonical SMILES for ethane;1-(furan-2-yl)butane-1,3-dione is CC.CC(=O)CC(=O)c1ccco1.
What is the InChIKey of ethane;1-(furan-2-yl)butane-1,3-dione?
The InChIKey is XBUHMFZRSYNTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.C2H6/c1-6(9)5-7(10)8-3-2-4-11-8;1-2/h2-4H,5H2,1H3;1-2H3.
What are the key properties of ethane;1-(furan-2-yl)butane-1,3-dione?
ethane;1-(furan-2-yl)butane-1,3-dione has a molecular weight of 182.22 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(furan-2-yl)butane-1,3-dione is sourced from PubChem (CID 145463409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).