[5-(hydroxymethyl)furan-2-yl]methanol;bis(6-methylheptanoic acid)

C22H40O7 — CID 118471758

IUPAC[5-(hydroxymethyl)furan-2-yl]methanol;bis(6-methylheptanoic acid)
SMILESCC(C)CCCCC(=O)O.CC(C)CCCCC(=O)O.OCc1ccc(CO)o1
InChIInChI=1S/2C8H16O2.C6H8O3/c2*1-7(2)5-3-4-6-8(9)10;7-3-5-1-2-6(4-8)9-5/h2*7H,3-6H2,1-2H3,(H,9,10);1-2,7-8H,3-4H2
InChIKeyMBYGCGVYJRYTAD-UHFFFAOYSA-N
MW416.56 g/mol
LogP4.84
Rot. Bonds12

About [5-(hydroxymethyl)furan-2-yl]methanol;bis(6-methylheptanoic acid)

[5-(hydroxymethyl)furan-2-yl]methanol;bis(6-methylheptanoic acid) (PubChem CID 118471758) 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(6-methylheptanoic acid).

Molecular Properties

Compound Name[5-(hydroxymethyl)furan-2-yl]methanol;bis(6-methylheptanoic acid)
PubChem CID118471758
Molecular FormulaC22H40O7
Molecular Weight416.56 g/mol
Exact Mass416.28
IUPAC Name[5-(hydroxymethyl)furan-2-yl]methanol;bis(6-methylheptanoic acid)
SMILESCC(C)CCCCC(=O)O.CC(C)CCCCC(=O)O.OCc1ccc(CO)o1
InChIInChI=1S/2C8H16O2.C6H8O3/c2*1-7(2)5-3-4-6-8(9)10;7-3-5-1-2-6(4-8)9-5/h2*7H,3-6H2,1-2H3,(H,9,10);1-2,7-8H,3-4H2
InChIKeyMBYGCGVYJRYTAD-UHFFFAOYSA-N
XLogP4.84
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.84
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

6-methylheptanoic acid;vanadium
CID 174623955
λ2-plumbane;6-methylheptanoic acid
CID 175289081
gadolinium;tris(6-methylheptanoic acid)
CID 176895771
16-methylheptadecanoic acid
CID 87200881
8-methylnonanoic acid;zinc
CID 175431403
azane;16-methylheptadecanoic acid
CID 161380406
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
sodium;hydride;6-methylheptanoic acid
CID 174475906
bis(6-methylheptanoic acid);phthalic acid
CID 175128807
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(6-methylheptanoic acid)
CID 173062766
decanedioic acid;bis(6-methylheptan-1-ol)
CID 175516385

Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)furan-2-yl]methanol;bis(6-methylheptanoic acid)?
The IUPAC name of [5-(hydroxymethyl)furan-2-yl]methanol;bis(6-methylheptanoic acid) (CID 118471758) is [5-(hydroxymethyl)furan-2-yl]methanol;bis(6-methylheptanoic acid).
What is the SMILES notation for [5-(hydroxymethyl)furan-2-yl]methanol;bis(6-methylheptanoic acid)?
The canonical SMILES for [5-(hydroxymethyl)furan-2-yl]methanol;bis(6-methylheptanoic acid) is CC(C)CCCCC(=O)O.CC(C)CCCCC(=O)O.OCc1ccc(CO)o1.
What is the InChIKey of [5-(hydroxymethyl)furan-2-yl]methanol;bis(6-methylheptanoic acid)?
The InChIKey is MBYGCGVYJRYTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H16O2.C6H8O3/c2*1-7(2)5-3-4-6-8(9)10;7-3-5-1-2-6(4-8)9-5/h2*7H,3-6H2,1-2H3,(H,9,10);1-2,7-8H,3-4H2.
What are the key properties of [5-(hydroxymethyl)furan-2-yl]methanol;bis(6-methylheptanoic acid)?
[5-(hydroxymethyl)furan-2-yl]methanol;bis(6-methylheptanoic acid) has a molecular weight of 416.56 g/mol, XLogP of 4.84, 12 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(6-methylheptanoic acid) is sourced from PubChem (CID 118471758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).