4-[5-(6,12-dihydroxyhenicosoxy)pentoxy]-2-methyl-2H-furan-5-one

C31H58O6 — CID 90863602

IUPAC4-[5-(6,12-dihydroxyhenicosoxy)pentoxy]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCC(O)CCCCCC(O)CCCCCOCCCCCOC1=CC(C)OC1=O
InChIInChI=1S/C31H58O6/c1-3-4-5-6-7-8-12-19-28(32)20-13-9-14-21-29(33)22-15-10-16-23-35-24-17-11-18-25-36-30-26-27(2)37-31(30)34/h26-29,32-33H,3-25H2,1-2H3
InChIKeyACQCDZZPAWJYMS-UHFFFAOYSA-N
MW526.80 g/mol
LogP7.39
Rot. Bonds27

About 4-[5-(6,12-dihydroxyhenicosoxy)pentoxy]-2-methyl-2H-furan-5-one

4-[5-(6,12-dihydroxyhenicosoxy)pentoxy]-2-methyl-2H-furan-5-one (PubChem CID 90863602) has the molecular formula C31H58O6 and a molecular weight of 526.80 g/mol. Its IUPAC name is 4-[5-(6,12-dihydroxyhenicosoxy)pentoxy]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-[5-(6,12-dihydroxyhenicosoxy)pentoxy]-2-methyl-2H-furan-5-one
PubChem CID90863602
Molecular FormulaC31H58O6
Molecular Weight526.80 g/mol
Exact Mass526.42
IUPAC Name4-[5-(6,12-dihydroxyhenicosoxy)pentoxy]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCC(O)CCCCCC(O)CCCCCOCCCCCOC1=CC(C)OC1=O
InChIInChI=1S/C31H58O6/c1-3-4-5-6-7-8-12-19-28(32)20-13-9-14-21-29(33)22-15-10-16-23-35-24-17-11-18-25-36-30-26-27(2)37-31(30)34/h26-29,32-33H,3-25H2,1-2H3
InChIKeyACQCDZZPAWJYMS-UHFFFAOYSA-N
XLogP7.39
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.80
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(6,12-dihydroxyhenicosoxy)pentoxy]-2-methyl-2H-furan-5-one?
The IUPAC name of 4-[5-(6,12-dihydroxyhenicosoxy)pentoxy]-2-methyl-2H-furan-5-one (CID 90863602) is 4-[5-(6,12-dihydroxyhenicosoxy)pentoxy]-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-[5-(6,12-dihydroxyhenicosoxy)pentoxy]-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-[5-(6,12-dihydroxyhenicosoxy)pentoxy]-2-methyl-2H-furan-5-one is CCCCCCCCCC(O)CCCCCC(O)CCCCCOCCCCCOC1=CC(C)OC1=O.
What is the InChIKey of 4-[5-(6,12-dihydroxyhenicosoxy)pentoxy]-2-methyl-2H-furan-5-one?
The InChIKey is ACQCDZZPAWJYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58O6/c1-3-4-5-6-7-8-12-19-28(32)20-13-9-14-21-29(33)22-15-10-16-23-35-24-17-11-18-25-36-30-26-27(2)37-31(30)34/h26-29,32-33H,3-25H2,1-2H3.
What are the key properties of 4-[5-(6,12-dihydroxyhenicosoxy)pentoxy]-2-methyl-2H-furan-5-one?
4-[5-(6,12-dihydroxyhenicosoxy)pentoxy]-2-methyl-2H-furan-5-one has a molecular weight of 526.80 g/mol, XLogP of 7.39, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6,12-dihydroxyhenicosoxy)pentoxy]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 90863602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).