3,3,4,5-tetrakis-decylfuran-2-one

C44H84O2 — CID 68538040

IUPAC3,3,4,5-tetrakis-decylfuran-2-one
SMILESCCCCCCCCCCC1=C(CCCCCCCCCC)C(CCCCCCCCCC)(CCCCCCCCCC)C(=O)O1
InChIInChI=1S/C44H84O2/c1-5-9-13-17-21-25-29-33-37-41-42(38-34-30-26-22-18-14-10-6-2)46-43(45)44(41,39-35-31-27-23-19-15-11-7-3)40-36-32-28-24-20-16-12-8-4/h5-40H2,1-4H3
InChIKeyARVDAERDCQZQKU-UHFFFAOYSA-N
MW645.15 g/mol
LogP15.91
Rot. Bonds36

About 3,3,4,5-tetrakis-decylfuran-2-one

3,3,4,5-tetrakis-decylfuran-2-one (PubChem CID 68538040) has the molecular formula C44H84O2 and a molecular weight of 645.15 g/mol. Its IUPAC name is 3,3,4,5-tetrakis-decylfuran-2-one.

Molecular Properties

Compound Name3,3,4,5-tetrakis-decylfuran-2-one
PubChem CID68538040
Molecular FormulaC44H84O2
Molecular Weight645.15 g/mol
Exact Mass644.65
IUPAC Name3,3,4,5-tetrakis-decylfuran-2-one
SMILESCCCCCCCCCCC1=C(CCCCCCCCCC)C(CCCCCCCCCC)(CCCCCCCCCC)C(=O)O1
InChIInChI=1S/C44H84O2/c1-5-9-13-17-21-25-29-33-37-41-42(38-34-30-26-22-18-14-10-6-2)46-43(45)44(41,39-35-31-27-23-19-15-11-7-3)40-36-32-28-24-20-16-12-8-4/h5-40H2,1-4H3
InChIKeyARVDAERDCQZQKU-UHFFFAOYSA-N
XLogP15.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.15
LogP ≤ 515.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
5,5-dihexyl-1,3-diazinane-2,4,6-trione
CID 15536734
(3S)-3-methyl-3-pentyloxiran-2-one
CID 140973351
3-methyl-3-undecyloxolane-2,5-dione
CID 139886966
3-heptyloxirene-2-carbaldehyde
CID 87090104
4,4-di(nonyl)oxolan-2-one
CID 139783002
5,5-dioctylcyclopenta[c]thiophene-4,6-dione
CID 58401147
2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione
CID 129229049
5,5-diheptyl-4,4-dimethyloxolan-2-one
CID 10781290
1,4-dihexyl-5-methylfuro[3,4-c]pyrrole-3,6-dione
CID 71427288
3-hexadecyl-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone
CID 139778449
3-methyl-4-octylfuran-2,5-dione
CID 71750494

Frequently Asked Questions

What is the IUPAC name of 3,3,4,5-tetrakis-decylfuran-2-one?
The IUPAC name of 3,3,4,5-tetrakis-decylfuran-2-one (CID 68538040) is 3,3,4,5-tetrakis-decylfuran-2-one.
What is the SMILES notation for 3,3,4,5-tetrakis-decylfuran-2-one?
The canonical SMILES for 3,3,4,5-tetrakis-decylfuran-2-one is CCCCCCCCCCC1=C(CCCCCCCCCC)C(CCCCCCCCCC)(CCCCCCCCCC)C(=O)O1.
What is the InChIKey of 3,3,4,5-tetrakis-decylfuran-2-one?
The InChIKey is ARVDAERDCQZQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H84O2/c1-5-9-13-17-21-25-29-33-37-41-42(38-34-30-26-22-18-14-10-6-2)46-43(45)44(41,39-35-31-27-23-19-15-11-7-3)40-36-32-28-24-20-16-12-8-4/h5-40H2,1-4H3.
What are the key properties of 3,3,4,5-tetrakis-decylfuran-2-one?
3,3,4,5-tetrakis-decylfuran-2-one has a molecular weight of 645.15 g/mol, XLogP of 15.91, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,5-tetrakis-decylfuran-2-one is sourced from PubChem (CID 68538040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).