2-(furan-2-yl)acetic acid;3-hydroxy-2-oxopropanoic acid;2-oxopentanedioic acid;2-oxopropanedioic acid

C17H18O17 — CID 159818816

IUPAC2-(furan-2-yl)acetic acid;3-hydroxy-2-oxopropanoic acid;2-oxopentanedioic acid;2-oxopropanedioic acid
SMILESO=C(O)C(=O)C(=O)O.O=C(O)C(=O)CO.O=C(O)CCC(=O)C(=O)O.O=C(O)Cc1ccco1
InChIInChI=1S/C6H6O3.C5H6O5.C3H2O5.C3H4O4/c7-6(8)4-5-2-1-3-9-5;6-3(5(9)10)1-2-4(7)8;4-1(2(5)6)3(7)8;4-1-2(5)3(6)7/h1-3H,4H2,(H,7,8);1-2H2,(H,7,8)(H,9,10);(H,5,6)(H,7,8);4H,1H2,(H,6,7)
InChIKeyNLYUHZITBJJHJS-UHFFFAOYSA-N
MW494.31 g/mol
LogP-2.23
Rot. Bonds10

About 2-(furan-2-yl)acetic acid;3-hydroxy-2-oxopropanoic acid;2-oxopentanedioic acid;2-oxopropanedioic acid

2-(furan-2-yl)acetic acid;3-hydroxy-2-oxopropanoic acid;2-oxopentanedioic acid;2-oxopropanedioic acid (PubChem CID 159818816) has the molecular formula C17H18O17 and a molecular weight of 494.31 g/mol. Its IUPAC name is 2-(furan-2-yl)acetic acid;3-hydroxy-2-oxopropanoic acid;2-oxopentanedioic acid;2-oxopropanedioic acid.

Molecular Properties

Compound Name2-(furan-2-yl)acetic acid;3-hydroxy-2-oxopropanoic acid;2-oxopentanedioic acid;2-oxopropanedioic acid
PubChem CID159818816
Molecular FormulaC17H18O17
Molecular Weight494.31 g/mol
Exact Mass494.05
IUPAC Name2-(furan-2-yl)acetic acid;3-hydroxy-2-oxopropanoic acid;2-oxopentanedioic acid;2-oxopropanedioic acid
SMILESO=C(O)C(=O)C(=O)O.O=C(O)C(=O)CO.O=C(O)CCC(=O)C(=O)O.O=C(O)Cc1ccco1
InChIInChI=1S/C6H6O3.C5H6O5.C3H2O5.C3H4O4/c7-6(8)4-5-2-1-3-9-5;6-3(5(9)10)1-2-4(7)8;4-1(2(5)6)3(7)8;4-1-2(5)3(6)7/h1-3H,4H2,(H,7,8);1-2H2,(H,7,8)(H,9,10);(H,5,6)(H,7,8);4H,1H2,(H,6,7)
InChIKeyNLYUHZITBJJHJS-UHFFFAOYSA-N
XLogP-2.23
TPSA308.38 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500494.31
LogP ≤ 5-2.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-(furan-2-yl)acetic acid;3-hydroxy-2-oxopropanoic acid;2-oxopentanedioic acid;2-oxopropanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

5-(furan-2-yl)-2,4-dioxopentanoic acid
CID 44591401
furan-2-ylmethanol;4-oxopentanoic acid
CID 174653424
3-(furan-2-yl)-1,1-diphenylpropan-2-one
CID 83171492
3-(furan-2-ylmethoxy)propanoic acid
CID 24710839
4-[2-(furan-2-ylmethyl)prop-2-enoyloxy]-2-methylidenebutanoic acid
CID 70348245
1-cyclopropyl-2-(furan-2-yl)ethanone
CID 83172331
1-(furan-2-yl)-5-methylhexan-2-one
CID 83172823
1-(furan-2-yl)hexan-2-one
CID 3115857
magnesium;hydride;2-oxopentanedioic acid
CID 173080556
(3R)-3-(furan-2-ylmethyl)-4-hydroxybutanoic acid
CID 142030961
benzyl 2-(furan-2-yl)acetate
CID 11447250
furan-2-ylmethanol;[5-(hydroxymethyl)furan-2-yl]methanol
CID 174941274

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)acetic acid;3-hydroxy-2-oxopropanoic acid;2-oxopentanedioic acid;2-oxopropanedioic acid?
The IUPAC name of 2-(furan-2-yl)acetic acid;3-hydroxy-2-oxopropanoic acid;2-oxopentanedioic acid;2-oxopropanedioic acid (CID 159818816) is 2-(furan-2-yl)acetic acid;3-hydroxy-2-oxopropanoic acid;2-oxopentanedioic acid;2-oxopropanedioic acid.
What is the SMILES notation for 2-(furan-2-yl)acetic acid;3-hydroxy-2-oxopropanoic acid;2-oxopentanedioic acid;2-oxopropanedioic acid?
The canonical SMILES for 2-(furan-2-yl)acetic acid;3-hydroxy-2-oxopropanoic acid;2-oxopentanedioic acid;2-oxopropanedioic acid is O=C(O)C(=O)C(=O)O.O=C(O)C(=O)CO.O=C(O)CCC(=O)C(=O)O.O=C(O)Cc1ccco1.
What is the InChIKey of 2-(furan-2-yl)acetic acid;3-hydroxy-2-oxopropanoic acid;2-oxopentanedioic acid;2-oxopropanedioic acid?
The InChIKey is NLYUHZITBJJHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3.C5H6O5.C3H2O5.C3H4O4/c7-6(8)4-5-2-1-3-9-5;6-3(5(9)10)1-2-4(7)8;4-1(2(5)6)3(7)8;4-1-2(5)3(6)7/h1-3H,4H2,(H,7,8);1-2H2,(H,7,8)(H,9,10);(H,5,6)(H,7,8);4H,1H2,(H,6,7).
What are the key properties of 2-(furan-2-yl)acetic acid;3-hydroxy-2-oxopropanoic acid;2-oxopentanedioic acid;2-oxopropanedioic acid?
2-(furan-2-yl)acetic acid;3-hydroxy-2-oxopropanoic acid;2-oxopentanedioic acid;2-oxopropanedioic acid has a molecular weight of 494.31 g/mol, XLogP of -2.23, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)acetic acid;3-hydroxy-2-oxopropanoic acid;2-oxopentanedioic acid;2-oxopropanedioic acid is sourced from PubChem (CID 159818816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).