4-[1-(furan-2-yl)-1,4-dioxopentan-2-yl]benzoic acid

C16H14O5 — CID 16752300

IUPAC4-[1-(furan-2-yl)-1,4-dioxopentan-2-yl]benzoic acid
SMILESCC(=O)CC(C(=O)c1ccco1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H14O5/c1-10(17)9-13(15(18)14-3-2-8-21-14)11-4-6-12(7-5-11)16(19)20/h2-8,13H,9H2,1H3,(H,19,20)
InChIKeyGLXDPLAUWAYDBM-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.92
Rot. Bonds6

About 4-[1-(furan-2-yl)-1,4-dioxopentan-2-yl]benzoic acid

4-[1-(furan-2-yl)-1,4-dioxopentan-2-yl]benzoic acid (PubChem CID 16752300) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is 4-[1-(furan-2-yl)-1,4-dioxopentan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(furan-2-yl)-1,4-dioxopentan-2-yl]benzoic acid
PubChem CID16752300
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name4-[1-(furan-2-yl)-1,4-dioxopentan-2-yl]benzoic acid
SMILESCC(=O)CC(C(=O)c1ccco1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H14O5/c1-10(17)9-13(15(18)14-3-2-8-21-14)11-4-6-12(7-5-11)16(19)20/h2-8,13H,9H2,1H3,(H,19,20)
InChIKeyGLXDPLAUWAYDBM-UHFFFAOYSA-N
XLogP2.92
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(furan-2-yl)-1,4-dioxopentan-2-yl]benzoic acid?
The IUPAC name of 4-[1-(furan-2-yl)-1,4-dioxopentan-2-yl]benzoic acid (CID 16752300) is 4-[1-(furan-2-yl)-1,4-dioxopentan-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-(furan-2-yl)-1,4-dioxopentan-2-yl]benzoic acid?
The canonical SMILES for 4-[1-(furan-2-yl)-1,4-dioxopentan-2-yl]benzoic acid is CC(=O)CC(C(=O)c1ccco1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-(furan-2-yl)-1,4-dioxopentan-2-yl]benzoic acid?
The InChIKey is GLXDPLAUWAYDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5/c1-10(17)9-13(15(18)14-3-2-8-21-14)11-4-6-12(7-5-11)16(19)20/h2-8,13H,9H2,1H3,(H,19,20).
What are the key properties of 4-[1-(furan-2-yl)-1,4-dioxopentan-2-yl]benzoic acid?
4-[1-(furan-2-yl)-1,4-dioxopentan-2-yl]benzoic acid has a molecular weight of 286.28 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(furan-2-yl)-1,4-dioxopentan-2-yl]benzoic acid is sourced from PubChem (CID 16752300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).