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

C22H38O4 — CID 21465651

IUPAC(2-ethyl-5-methyl-4-oxofuran-3-yl) pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OC1=C(CC)OC(C)C1=O
InChIInChI=1S/C22H38O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20(23)26-22-19(5-2)25-18(3)21(22)24/h18H,4-17H2,1-3H3
InChIKeyWPDBXJXQIPNUSD-UHFFFAOYSA-N
MW366.54 g/mol
LogP6.23
Rot. Bonds15

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

(2-ethyl-5-methyl-4-oxofuran-3-yl) pentadecanoate (PubChem CID 21465651) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is (2-ethyl-5-methyl-4-oxofuran-3-yl) pentadecanoate.

Molecular Properties

Compound Name(2-ethyl-5-methyl-4-oxofuran-3-yl) pentadecanoate
PubChem CID21465651
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name(2-ethyl-5-methyl-4-oxofuran-3-yl) pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OC1=C(CC)OC(C)C1=O
InChIInChI=1S/C22H38O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20(23)26-22-19(5-2)25-18(3)21(22)24/h18H,4-17H2,1-3H3
InChIKeyWPDBXJXQIPNUSD-UHFFFAOYSA-N
XLogP6.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 56.23
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 (2-ethyl-5-methyl-4-oxofuran-3-yl) pentadecanoate?
The IUPAC name of (2-ethyl-5-methyl-4-oxofuran-3-yl) pentadecanoate (CID 21465651) is (2-ethyl-5-methyl-4-oxofuran-3-yl) pentadecanoate.
What is the SMILES notation for (2-ethyl-5-methyl-4-oxofuran-3-yl) pentadecanoate?
The canonical SMILES for (2-ethyl-5-methyl-4-oxofuran-3-yl) pentadecanoate is CCCCCCCCCCCCCCC(=O)OC1=C(CC)OC(C)C1=O.
What is the InChIKey of (2-ethyl-5-methyl-4-oxofuran-3-yl) pentadecanoate?
The InChIKey is WPDBXJXQIPNUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20(23)26-22-19(5-2)25-18(3)21(22)24/h18H,4-17H2,1-3H3.
What are the key properties of (2-ethyl-5-methyl-4-oxofuran-3-yl) pentadecanoate?
(2-ethyl-5-methyl-4-oxofuran-3-yl) pentadecanoate has a molecular weight of 366.54 g/mol, XLogP of 6.23, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-methyl-4-oxofuran-3-yl) pentadecanoate is sourced from PubChem (CID 21465651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).