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

C8H10CaO3 — CID 173386868

IUPACcalcium;1-(furan-2-yl)butane-1,3-dione;hydride
SMILESCC(=O)CC(=O)c1ccco1.[Ca+2].[H-].[H-]
InChIInChI=1S/C8H8O3.Ca.2H/c1-6(9)5-7(10)8-3-2-4-11-8;;;/h2-4H,5H2,1H3;;;/q;+2;2*-1
InChIKeyRLAANAGNZCBOLP-UHFFFAOYSA-N
MW194.24 g/mol
LogP1.29
Rot. Bonds3

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

calcium;1-(furan-2-yl)butane-1,3-dione;hydride (PubChem CID 173386868) has the molecular formula C8H10CaO3 and a molecular weight of 194.24 g/mol. Its IUPAC name is calcium;1-(furan-2-yl)butane-1,3-dione;hydride.

Molecular Properties

Compound Namecalcium;1-(furan-2-yl)butane-1,3-dione;hydride
PubChem CID173386868
Molecular FormulaC8H10CaO3
Molecular Weight194.24 g/mol
Exact Mass194.03
IUPAC Namecalcium;1-(furan-2-yl)butane-1,3-dione;hydride
SMILESCC(=O)CC(=O)c1ccco1.[Ca+2].[H-].[H-]
InChIInChI=1S/C8H8O3.Ca.2H/c1-6(9)5-7(10)8-3-2-4-11-8;;;/h2-4H,5H2,1H3;;;/q;+2;2*-1
InChIKeyRLAANAGNZCBOLP-UHFFFAOYSA-N
XLogP1.29
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 51.29
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
4-fluoro-1-(furan-2-yl)-4-methylpentane-1,3-dione
CID 90929550
1-(furan-2-yl)-4-methylpentane-1,3-dione
CID 62875308
sodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride
CID 175451832
ethyl 3-(furan-2-yl)-3-oxopropanoate
CID 2759240
4,4-difluoro-1-(furan-2-yl)pentane-1,3-dione
CID 102033516
1-cyclopropyl-3-(furan-2-yl)propane-1,3-dione
CID 43138918
1-(furan-2-yl)-4-methoxy-4-methylpentane-1,3-dione
CID 165483416
aminomethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethane
CID 144767506
3-(ethylamino)-1-(furan-2-yl)propan-1-one
CID 67303302
1-(furan-2-yl)-2-(propylamino)ethanone
CID 14188381
1-(furan-2-yl)-2-(prop-2-ynylamino)ethanone
CID 116589590

Frequently Asked Questions

What is the IUPAC name of calcium;1-(furan-2-yl)butane-1,3-dione;hydride?
The IUPAC name of calcium;1-(furan-2-yl)butane-1,3-dione;hydride (CID 173386868) is calcium;1-(furan-2-yl)butane-1,3-dione;hydride.
What is the SMILES notation for calcium;1-(furan-2-yl)butane-1,3-dione;hydride?
The canonical SMILES for calcium;1-(furan-2-yl)butane-1,3-dione;hydride is CC(=O)CC(=O)c1ccco1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;1-(furan-2-yl)butane-1,3-dione;hydride?
The InChIKey is RLAANAGNZCBOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.Ca.2H/c1-6(9)5-7(10)8-3-2-4-11-8;;;/h2-4H,5H2,1H3;;;/q;+2;2*-1.
What are the key properties of calcium;1-(furan-2-yl)butane-1,3-dione;hydride?
calcium;1-(furan-2-yl)butane-1,3-dione;hydride has a molecular weight of 194.24 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;1-(furan-2-yl)butane-1,3-dione;hydride is sourced from PubChem (CID 173386868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).