2-[2-[5-(3,4-dicarboxybutyl)furan-2-yl]ethyl]butanedioic acid

C16H20O9 — CID 118899413

IUPAC2-[2-[5-(3,4-dicarboxybutyl)furan-2-yl]ethyl]butanedioic acid
SMILESO=C(O)CC(CCc1ccc(CCC(CC(=O)O)C(=O)O)o1)C(=O)O
InChIInChI=1S/C16H20O9/c17-13(18)7-9(15(21)22)1-3-11-5-6-12(25-11)4-2-10(16(23)24)8-14(19)20/h5-6,9-10H,1-4,7-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyFDLHEKZIRVSCII-UHFFFAOYSA-N
MW356.33 g/mol
LogP1.50
Rot. Bonds12

About 2-[2-[5-(3,4-dicarboxybutyl)furan-2-yl]ethyl]butanedioic acid

2-[2-[5-(3,4-dicarboxybutyl)furan-2-yl]ethyl]butanedioic acid (PubChem CID 118899413) has the molecular formula C16H20O9 and a molecular weight of 356.33 g/mol. Its IUPAC name is 2-[2-[5-(3,4-dicarboxybutyl)furan-2-yl]ethyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-[5-(3,4-dicarboxybutyl)furan-2-yl]ethyl]butanedioic acid
PubChem CID118899413
Molecular FormulaC16H20O9
Molecular Weight356.33 g/mol
Exact Mass356.11
IUPAC Name2-[2-[5-(3,4-dicarboxybutyl)furan-2-yl]ethyl]butanedioic acid
SMILESO=C(O)CC(CCc1ccc(CCC(CC(=O)O)C(=O)O)o1)C(=O)O
InChIInChI=1S/C16H20O9/c17-13(18)7-9(15(21)22)1-3-11-5-6-12(25-11)4-2-10(16(23)24)8-14(19)20/h5-6,9-10H,1-4,7-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyFDLHEKZIRVSCII-UHFFFAOYSA-N
XLogP1.50
TPSA162.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-carboxyfuran-2-yl)methyl]butanedioic acid
CID 118899746
2-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]butanedioic acid
CID 115144679
nonane-1,2,8,9-tetracarboxylic acid
CID 139878415
(2S)-2-propylbutanedioic acid
CID 12648185
2-[3-(4-methoxyphenyl)propyl]butanedioic acid
CID 54505508
2-[[5-(carboxymethyl)furan-2-yl]methyl]pentanedioic acid
CID 118899808
hexane-1,2,5-tricarboxylic acid
CID 14251275
2-[2-(3,4-dicarboxybutyldiazenyl)ethyl]butanedioic acid
CID 141273463
trisodium;hydride;propane-1,2,3-tricarboxylic acid
CID 173014092
4-amino-4-oxo-2-(2-phenylethyl)butanoic acid
CID 67288843
(2R)-2-(3-oxobutyl)butanedioic acid
CID 88997259
trisodium;hydride;propane-1,2,3-tricarboxylic acid;hydrate
CID 173458635

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(3,4-dicarboxybutyl)furan-2-yl]ethyl]butanedioic acid?
The IUPAC name of 2-[2-[5-(3,4-dicarboxybutyl)furan-2-yl]ethyl]butanedioic acid (CID 118899413) is 2-[2-[5-(3,4-dicarboxybutyl)furan-2-yl]ethyl]butanedioic acid.
What is the SMILES notation for 2-[2-[5-(3,4-dicarboxybutyl)furan-2-yl]ethyl]butanedioic acid?
The canonical SMILES for 2-[2-[5-(3,4-dicarboxybutyl)furan-2-yl]ethyl]butanedioic acid is O=C(O)CC(CCc1ccc(CCC(CC(=O)O)C(=O)O)o1)C(=O)O.
What is the InChIKey of 2-[2-[5-(3,4-dicarboxybutyl)furan-2-yl]ethyl]butanedioic acid?
The InChIKey is FDLHEKZIRVSCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O9/c17-13(18)7-9(15(21)22)1-3-11-5-6-12(25-11)4-2-10(16(23)24)8-14(19)20/h5-6,9-10H,1-4,7-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[2-[5-(3,4-dicarboxybutyl)furan-2-yl]ethyl]butanedioic acid?
2-[2-[5-(3,4-dicarboxybutyl)furan-2-yl]ethyl]butanedioic acid has a molecular weight of 356.33 g/mol, XLogP of 1.50, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(3,4-dicarboxybutyl)furan-2-yl]ethyl]butanedioic acid is sourced from PubChem (CID 118899413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).