[5-(hydroxymethyl)furan-2-yl]methanol;bis(octanoic acid)

C22H40O7 — CID 118471769

IUPAC[5-(hydroxymethyl)furan-2-yl]methanol;bis(octanoic acid)
SMILESCCCCCCCC(=O)O.CCCCCCCC(=O)O.OCc1ccc(CO)o1
InChIInChI=1S/2C8H16O2.C6H8O3/c2*1-2-3-4-5-6-7-8(9)10;7-3-5-1-2-6(4-8)9-5/h2*2-7H2,1H3,(H,9,10);1-2,7-8H,3-4H2
InChIKeySPZBIUVTDXSXFX-UHFFFAOYSA-N
MW416.56 g/mol
LogP5.13
Rot. Bonds14

About [5-(hydroxymethyl)furan-2-yl]methanol;bis(octanoic acid)

[5-(hydroxymethyl)furan-2-yl]methanol;bis(octanoic acid) (PubChem CID 118471769) has the molecular formula C22H40O7 and a molecular weight of 416.56 g/mol. Its IUPAC name is [5-(hydroxymethyl)furan-2-yl]methanol;bis(octanoic acid).

Molecular Properties

Compound Name[5-(hydroxymethyl)furan-2-yl]methanol;bis(octanoic acid)
PubChem CID118471769
Molecular FormulaC22H40O7
Molecular Weight416.56 g/mol
Exact Mass416.28
IUPAC Name[5-(hydroxymethyl)furan-2-yl]methanol;bis(octanoic acid)
SMILESCCCCCCCC(=O)O.CCCCCCCC(=O)O.OCc1ccc(CO)o1
InChIInChI=1S/2C8H16O2.C6H8O3/c2*1-2-3-4-5-6-7-8(9)10;7-3-5-1-2-6(4-8)9-5/h2*2-7H2,1H3,(H,9,10);1-2,7-8H,3-4H2
InChIKeySPZBIUVTDXSXFX-UHFFFAOYSA-N
XLogP5.13
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
octadecanoic acid
CID 157075632
decanoic acid;heptanoic acid;nonanoic acid;octanoic acid
CID 163854999
hexadecane;hexadecanedioic acid
CID 159838474
decanoic acid;hexanedioic acid;nonanedioic acid
CID 161134683
bis(hexane);tetradecanoic acid
CID 173301731
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024

Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)furan-2-yl]methanol;bis(octanoic acid)?
The IUPAC name of [5-(hydroxymethyl)furan-2-yl]methanol;bis(octanoic acid) (CID 118471769) is [5-(hydroxymethyl)furan-2-yl]methanol;bis(octanoic acid).
What is the SMILES notation for [5-(hydroxymethyl)furan-2-yl]methanol;bis(octanoic acid)?
The canonical SMILES for [5-(hydroxymethyl)furan-2-yl]methanol;bis(octanoic acid) is CCCCCCCC(=O)O.CCCCCCCC(=O)O.OCc1ccc(CO)o1.
What is the InChIKey of [5-(hydroxymethyl)furan-2-yl]methanol;bis(octanoic acid)?
The InChIKey is SPZBIUVTDXSXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H16O2.C6H8O3/c2*1-2-3-4-5-6-7-8(9)10;7-3-5-1-2-6(4-8)9-5/h2*2-7H2,1H3,(H,9,10);1-2,7-8H,3-4H2.
What are the key properties of [5-(hydroxymethyl)furan-2-yl]methanol;bis(octanoic acid)?
[5-(hydroxymethyl)furan-2-yl]methanol;bis(octanoic acid) has a molecular weight of 416.56 g/mol, XLogP of 5.13, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)furan-2-yl]methanol;bis(octanoic acid) is sourced from PubChem (CID 118471769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).