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

C23H40O4 — CID 21465750

IUPAC(5-ethyl-2-methyl-4-oxofuran-3-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1=C(C)OC(CC)C1=O
InChIInChI=1S/C23H40O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)27-23-19(3)26-20(5-2)22(23)25/h20H,4-18H2,1-3H3
InChIKeyXBHQKJYNLFOXHX-UHFFFAOYSA-N
MW380.57 g/mol
LogP6.62
Rot. Bonds16

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

(5-ethyl-2-methyl-4-oxofuran-3-yl) hexadecanoate (PubChem CID 21465750) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is (5-ethyl-2-methyl-4-oxofuran-3-yl) hexadecanoate.

Molecular Properties

Compound Name(5-ethyl-2-methyl-4-oxofuran-3-yl) hexadecanoate
PubChem CID21465750
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name(5-ethyl-2-methyl-4-oxofuran-3-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1=C(C)OC(CC)C1=O
InChIInChI=1S/C23H40O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)27-23-19(3)26-20(5-2)22(23)25/h20H,4-18H2,1-3H3
InChIKeyXBHQKJYNLFOXHX-UHFFFAOYSA-N
XLogP6.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 56.62
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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Related Compounds

(5-ethyl-2-methyl-4-oxofuran-3-yl) decanoate
CID 21465716
(5-dodecanoyloxy-6-methyl-4-oxo-2,3-dihydropyran-3-yl) dodecanoate
CID 152713052
4-ethoxy-2-ethyl-5-methylfuran-3-one
CID 21465668
[(2S)-2-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate
CID 54675977
(2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate
CID 139797741
[(2R)-4-hydroxy-2-[(1S)-2-hydroxy-1-phosphonooxyethyl]-5-oxo-2H-furan-3-yl] hexadecanoate
CID 67505930
[2-(5-oxo-4-tetradecanoyloxy-3-tridecanoyloxy-2H-furan-2-yl)-2-tetradecanoyloxyethyl] tetradecanoate
CID 11423249
[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl] octadecanoate
CID 10094900
[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyloxy-5-oxo-2H-furan-3-yl] octanoate
CID 102280897
heptanoyl octaneperoxoate
CID 142686679
heptadecanoyl heptadecaneperoxoate
CID 53438513
octanoyl tridecaneperoxoate
CID 141014591

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-2-methyl-4-oxofuran-3-yl) hexadecanoate?
The IUPAC name of (5-ethyl-2-methyl-4-oxofuran-3-yl) hexadecanoate (CID 21465750) is (5-ethyl-2-methyl-4-oxofuran-3-yl) hexadecanoate.
What is the SMILES notation for (5-ethyl-2-methyl-4-oxofuran-3-yl) hexadecanoate?
The canonical SMILES for (5-ethyl-2-methyl-4-oxofuran-3-yl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1=C(C)OC(CC)C1=O.
What is the InChIKey of (5-ethyl-2-methyl-4-oxofuran-3-yl) hexadecanoate?
The InChIKey is XBHQKJYNLFOXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)27-23-19(3)26-20(5-2)22(23)25/h20H,4-18H2,1-3H3.
What are the key properties of (5-ethyl-2-methyl-4-oxofuran-3-yl) hexadecanoate?
(5-ethyl-2-methyl-4-oxofuran-3-yl) hexadecanoate has a molecular weight of 380.57 g/mol, XLogP of 6.62, 16 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) hexadecanoate is sourced from PubChem (CID 21465750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).