furan-2,3-dicarboxylic acid;6-octoxy-6-oxohexanoic acid

C20H30O9 — CID 174694025

IUPACfuran-2,3-dicarboxylic acid;6-octoxy-6-oxohexanoic acid
SMILESCCCCCCCCOC(=O)CCCCC(=O)O.O=C(O)c1ccoc1C(=O)O
InChIInChI=1S/C14H26O4.C6H4O5/c1-2-3-4-5-6-9-12-18-14(17)11-8-7-10-13(15)16;7-5(8)3-1-2-11-4(3)6(9)10/h2-12H2,1H3,(H,15,16);1-2H,(H,7,8)(H,9,10)
InChIKeyGRQCGVMKGQENFV-UHFFFAOYSA-N
MW414.45 g/mol
LogP4.21
Rot. Bonds14

About furan-2,3-dicarboxylic acid;6-octoxy-6-oxohexanoic acid

furan-2,3-dicarboxylic acid;6-octoxy-6-oxohexanoic acid (PubChem CID 174694025) has the molecular formula C20H30O9 and a molecular weight of 414.45 g/mol. Its IUPAC name is furan-2,3-dicarboxylic acid;6-octoxy-6-oxohexanoic acid.

Molecular Properties

Compound Namefuran-2,3-dicarboxylic acid;6-octoxy-6-oxohexanoic acid
PubChem CID174694025
Molecular FormulaC20H30O9
Molecular Weight414.45 g/mol
Exact Mass414.19
IUPAC Namefuran-2,3-dicarboxylic acid;6-octoxy-6-oxohexanoic acid
SMILESCCCCCCCCOC(=O)CCCCC(=O)O.O=C(O)c1ccoc1C(=O)O
InChIInChI=1S/C14H26O4.C6H4O5/c1-2-3-4-5-6-9-12-18-14(17)11-8-7-10-13(15)16;7-5(8)3-1-2-11-4(3)6(9)10/h2-12H2,1H3,(H,15,16);1-2H,(H,7,8)(H,9,10)
InChIKeyGRQCGVMKGQENFV-UHFFFAOYSA-N
XLogP4.21
TPSA151.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

10-nonoxy-10-oxodecanoic acid;terephthalic acid
CID 174983486
6-octacosoxy-6-oxohexanoic acid
CID 154142951
17-tetradecanoyloxyheptadecanoic acid
CID 170564356
12-hexadecoxy-12-oxododecanoic acid
CID 174602143
6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid
CID 175973785
9-dodecanoyloxynonanoic acid
CID 57012340
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472
octadecanoic acid;octyl octanoate
CID 160923684
dodecyl octadecanoate;bis(octadecanoic acid)
CID 175591522
hexadecanoic acid;hexyl decanoate
CID 138523750

Frequently Asked Questions

What is the IUPAC name of furan-2,3-dicarboxylic acid;6-octoxy-6-oxohexanoic acid?
The IUPAC name of furan-2,3-dicarboxylic acid;6-octoxy-6-oxohexanoic acid (CID 174694025) is furan-2,3-dicarboxylic acid;6-octoxy-6-oxohexanoic acid.
What is the SMILES notation for furan-2,3-dicarboxylic acid;6-octoxy-6-oxohexanoic acid?
The canonical SMILES for furan-2,3-dicarboxylic acid;6-octoxy-6-oxohexanoic acid is CCCCCCCCOC(=O)CCCCC(=O)O.O=C(O)c1ccoc1C(=O)O.
What is the InChIKey of furan-2,3-dicarboxylic acid;6-octoxy-6-oxohexanoic acid?
The InChIKey is GRQCGVMKGQENFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4.C6H4O5/c1-2-3-4-5-6-9-12-18-14(17)11-8-7-10-13(15)16;7-5(8)3-1-2-11-4(3)6(9)10/h2-12H2,1H3,(H,15,16);1-2H,(H,7,8)(H,9,10).
What are the key properties of furan-2,3-dicarboxylic acid;6-octoxy-6-oxohexanoic acid?
furan-2,3-dicarboxylic acid;6-octoxy-6-oxohexanoic acid has a molecular weight of 414.45 g/mol, XLogP of 4.21, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2,3-dicarboxylic acid;6-octoxy-6-oxohexanoic acid is sourced from PubChem (CID 174694025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).