(5-ethyl-2-methyl-4-oxofuran-3-yl) tetracosanoate

C31H56O4 — CID 21465650

IUPAC(5-ethyl-2-methyl-4-oxofuran-3-yl) tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1=C(C)OC(CC)C1=O
InChIInChI=1S/C31H56O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29(32)35-31-27(3)34-28(5-2)30(31)33/h28H,4-26H2,1-3H3
InChIKeyYQINSITUQDSQMG-UHFFFAOYSA-N
MW492.79 g/mol
LogP9.74
Rot. Bonds24

About (5-ethyl-2-methyl-4-oxofuran-3-yl) tetracosanoate

(5-ethyl-2-methyl-4-oxofuran-3-yl) tetracosanoate (PubChem CID 21465650) has the molecular formula C31H56O4 and a molecular weight of 492.79 g/mol. Its IUPAC name is (5-ethyl-2-methyl-4-oxofuran-3-yl) tetracosanoate.

Molecular Properties

Compound Name(5-ethyl-2-methyl-4-oxofuran-3-yl) tetracosanoate
PubChem CID21465650
Molecular FormulaC31H56O4
Molecular Weight492.79 g/mol
Exact Mass492.42
IUPAC Name(5-ethyl-2-methyl-4-oxofuran-3-yl) tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1=C(C)OC(CC)C1=O
InChIInChI=1S/C31H56O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29(32)35-31-27(3)34-28(5-2)30(31)33/h28H,4-26H2,1-3H3
InChIKeyYQINSITUQDSQMG-UHFFFAOYSA-N
XLogP9.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (5-ethyl-2-methyl-4-oxofuran-3-yl) tetracosanoate?
The IUPAC name of (5-ethyl-2-methyl-4-oxofuran-3-yl) tetracosanoate (CID 21465650) is (5-ethyl-2-methyl-4-oxofuran-3-yl) tetracosanoate.
What is the SMILES notation for (5-ethyl-2-methyl-4-oxofuran-3-yl) tetracosanoate?
The canonical SMILES for (5-ethyl-2-methyl-4-oxofuran-3-yl) tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1=C(C)OC(CC)C1=O.
What is the InChIKey of (5-ethyl-2-methyl-4-oxofuran-3-yl) tetracosanoate?
The InChIKey is YQINSITUQDSQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29(32)35-31-27(3)34-28(5-2)30(31)33/h28H,4-26H2,1-3H3.
What are the key properties of (5-ethyl-2-methyl-4-oxofuran-3-yl) tetracosanoate?
(5-ethyl-2-methyl-4-oxofuran-3-yl) tetracosanoate has a molecular weight of 492.79 g/mol, XLogP of 9.74, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-2-methyl-4-oxofuran-3-yl) tetracosanoate is sourced from PubChem (CID 21465650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).