2-[(5-carboxyfuran-2-yl)methyl]butanedioic acid

C10H10O7 — CID 118899746

IUPAC2-[(5-carboxyfuran-2-yl)methyl]butanedioic acid
SMILESO=C(O)CC(Cc1ccc(C(=O)O)o1)C(=O)O
InChIInChI=1S/C10H10O7/c11-8(12)4-5(9(13)14)3-6-1-2-7(17-6)10(15)16/h1-2,5H,3-4H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyTVRIAARAPIYCTQ-UHFFFAOYSA-N
MW242.18 g/mol
LogP0.70
Rot. Bonds6

About 2-[(5-carboxyfuran-2-yl)methyl]butanedioic acid

2-[(5-carboxyfuran-2-yl)methyl]butanedioic acid (PubChem CID 118899746) has the molecular formula C10H10O7 and a molecular weight of 242.18 g/mol. Its IUPAC name is 2-[(5-carboxyfuran-2-yl)methyl]butanedioic acid.

Molecular Properties

Compound Name2-[(5-carboxyfuran-2-yl)methyl]butanedioic acid
PubChem CID118899746
Molecular FormulaC10H10O7
Molecular Weight242.18 g/mol
Exact Mass242.04
IUPAC Name2-[(5-carboxyfuran-2-yl)methyl]butanedioic acid
SMILESO=C(O)CC(Cc1ccc(C(=O)O)o1)C(=O)O
InChIInChI=1S/C10H10O7/c11-8(12)4-5(9(13)14)3-6-1-2-7(17-6)10(15)16/h1-2,5H,3-4H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyTVRIAARAPIYCTQ-UHFFFAOYSA-N
XLogP0.70
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.18
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[5-(3,4-dicarboxybutyl)furan-2-yl]ethyl]butanedioic acid
CID 118899413
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262
5-(fluoromethyl)furan-2-carboxylic acid
CID 18507676
5-[2-carboxy-2-(2,6-dichlorophenyl)ethyl]furan-2-carboxylic acid
CID 82140494
bis(5-carboxyfuran-2-yl)iodanium
CID 139729150
2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid
CID 18948511
2-[[5-(carboxymethyl)furan-2-yl]methyl]pentanedioic acid
CID 118899808
5-[3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propyl]furan-2-carboxylic acid
CID 167728366
5-[2-carboxy-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxylic acid
CID 82140513
5-[(5-carboxyfuran-2-yl)methylsulfinylmethyl]furan-2-carboxylic acid
CID 123122768
2-benzylbutanedioic acid;ethanol
CID 174894815
5-(2-carboxypropanoyloxymethyl)furan-2-carboxylic acid
CID 165389443

Frequently Asked Questions

What is the IUPAC name of 2-[(5-carboxyfuran-2-yl)methyl]butanedioic acid?
The IUPAC name of 2-[(5-carboxyfuran-2-yl)methyl]butanedioic acid (CID 118899746) is 2-[(5-carboxyfuran-2-yl)methyl]butanedioic acid.
What is the SMILES notation for 2-[(5-carboxyfuran-2-yl)methyl]butanedioic acid?
The canonical SMILES for 2-[(5-carboxyfuran-2-yl)methyl]butanedioic acid is O=C(O)CC(Cc1ccc(C(=O)O)o1)C(=O)O.
What is the InChIKey of 2-[(5-carboxyfuran-2-yl)methyl]butanedioic acid?
The InChIKey is TVRIAARAPIYCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O7/c11-8(12)4-5(9(13)14)3-6-1-2-7(17-6)10(15)16/h1-2,5H,3-4H2,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 2-[(5-carboxyfuran-2-yl)methyl]butanedioic acid?
2-[(5-carboxyfuran-2-yl)methyl]butanedioic acid has a molecular weight of 242.18 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-carboxyfuran-2-yl)methyl]butanedioic acid is sourced from PubChem (CID 118899746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).