[3-(furan-2-yl)-3-oxopropanoyl] pentanoate

C12H14O5 — CID 142062801

IUPAC[3-(furan-2-yl)-3-oxopropanoyl] pentanoate
SMILESCCCCC(=O)OC(=O)CC(=O)c1ccco1
InChIInChI=1S/C12H14O5/c1-2-3-6-11(14)17-12(15)8-9(13)10-5-4-7-16-10/h4-5,7H,2-3,6,8H2,1H3
InChIKeyXWJVVGOAXUKCFJ-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.11
Rot. Bonds6

About [3-(furan-2-yl)-3-oxopropanoyl] pentanoate

[3-(furan-2-yl)-3-oxopropanoyl] pentanoate (PubChem CID 142062801) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is [3-(furan-2-yl)-3-oxopropanoyl] pentanoate.

Molecular Properties

Compound Name[3-(furan-2-yl)-3-oxopropanoyl] pentanoate
PubChem CID142062801
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name[3-(furan-2-yl)-3-oxopropanoyl] pentanoate
SMILESCCCCC(=O)OC(=O)CC(=O)c1ccco1
InChIInChI=1S/C12H14O5/c1-2-3-6-11(14)17-12(15)8-9(13)10-5-4-7-16-10/h4-5,7H,2-3,6,8H2,1H3
InChIKeyXWJVVGOAXUKCFJ-UHFFFAOYSA-N
XLogP2.11
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(furan-2-yl)-3-oxopropanoate
CID 2759240
[2-(furan-2-yl)-2-oxoethyl] octadecanoate
CID 126696522
1-(furan-2-yl)undecan-1-one
CID 15721327
sodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride
CID 175451832
N-butyl-4-(furan-2-yl)-4-oxobutanamide
CID 110389809
1-(furan-2-yl)-2-(propylamino)ethanone
CID 14188381
ethane;1-(furan-2-yl)butane-1,3-dione
CID 145463409
furan-2-carboxylic acid;hexane
CID 157215891
4-ethoxy-1-(furan-2-yl)butan-1-one
CID 105099293
N-[2-(pentanoylamino)ethyl]furan-2-carboxamide
CID 33189840
calcium;1-(furan-2-yl)butane-1,3-dione;hydride
CID 173386868
4-bromo-1-(furan-2-yl)butan-1-one
CID 3503830

Frequently Asked Questions

What is the IUPAC name of [3-(furan-2-yl)-3-oxopropanoyl] pentanoate?
The IUPAC name of [3-(furan-2-yl)-3-oxopropanoyl] pentanoate (CID 142062801) is [3-(furan-2-yl)-3-oxopropanoyl] pentanoate.
What is the SMILES notation for [3-(furan-2-yl)-3-oxopropanoyl] pentanoate?
The canonical SMILES for [3-(furan-2-yl)-3-oxopropanoyl] pentanoate is CCCCC(=O)OC(=O)CC(=O)c1ccco1.
What is the InChIKey of [3-(furan-2-yl)-3-oxopropanoyl] pentanoate?
The InChIKey is XWJVVGOAXUKCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-2-3-6-11(14)17-12(15)8-9(13)10-5-4-7-16-10/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of [3-(furan-2-yl)-3-oxopropanoyl] pentanoate?
[3-(furan-2-yl)-3-oxopropanoyl] pentanoate has a molecular weight of 238.24 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(furan-2-yl)-3-oxopropanoyl] pentanoate is sourced from PubChem (CID 142062801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).