[(2S)-4-methyl-5-oxo-2H-furan-2-yl] undecanoate

C16H26O4 — CID 163059918

IUPAC[(2S)-4-methyl-5-oxo-2H-furan-2-yl] undecanoate
SMILESCCCCCCCCCCC(=O)O[C@@H]1C=C(C)C(=O)O1
InChIInChI=1S/C16H26O4/c1-3-4-5-6-7-8-9-10-11-14(17)19-15-12-13(2)16(18)20-15/h12,15H,3-11H2,1-2H3/t15-/m0/s1
InChIKeyOQHUJYJYEVSCMX-HNNXBMFYSA-N
MW282.38 g/mol
LogP3.89
Rot. Bonds10

About [(2S)-4-methyl-5-oxo-2H-furan-2-yl] undecanoate

[(2S)-4-methyl-5-oxo-2H-furan-2-yl] undecanoate (PubChem CID 163059918) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is [(2S)-4-methyl-5-oxo-2H-furan-2-yl] undecanoate.

Molecular Properties

Compound Name[(2S)-4-methyl-5-oxo-2H-furan-2-yl] undecanoate
PubChem CID163059918
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name[(2S)-4-methyl-5-oxo-2H-furan-2-yl] undecanoate
SMILESCCCCCCCCCCC(=O)O[C@@H]1C=C(C)C(=O)O1
InChIInChI=1S/C16H26O4/c1-3-4-5-6-7-8-9-10-11-14(17)19-15-12-13(2)16(18)20-15/h12,15H,3-11H2,1-2H3/t15-/m0/s1
InChIKeyOQHUJYJYEVSCMX-HNNXBMFYSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.89
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

(4-methyl-5-oxo-2H-furan-2-yl) undecanoate
CID 5279299
1-(2-Methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 17972293
Decanediol dimethacrylate
CID 22136887
2-dodecoxy-4-methyl-2H-furan-5-one
CID 353090
Methyl 9-[(3-methylbut-2-enoyl)oxy]nonanoate
CID 21596481
[2-methoxyethoxymethoxy-(5-oxo-2H-furan-3-yl)methyl] dodecanoate
CID 9843954
(2-hydroxy-5-oxo-2H-furan-3-yl)methyl dodecanoate
CID 15037047
Bis(1-ethoxyethyl) 2,6-dimethylideneheptanedioate
CID 18336140
5-Dodecoyloxy-3-dodecoyloxymethyl-2(5H)-furanone
CID 19885885
4-(1-Acetoxynonyl)-5-octanoyloxy-2(5H)-furanone
CID 19885933
(2-acetyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate
CID 19885997
3-dodecoyloxymethyl-5-hydroxy-2(5H)-furanone
CID 19886009

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methyl-5-oxo-2H-furan-2-yl] undecanoate?
The IUPAC name of [(2S)-4-methyl-5-oxo-2H-furan-2-yl] undecanoate (CID 163059918) is [(2S)-4-methyl-5-oxo-2H-furan-2-yl] undecanoate.
What is the SMILES notation for [(2S)-4-methyl-5-oxo-2H-furan-2-yl] undecanoate?
The canonical SMILES for [(2S)-4-methyl-5-oxo-2H-furan-2-yl] undecanoate is CCCCCCCCCCC(=O)O[C@@H]1C=C(C)C(=O)O1.
What is the InChIKey of [(2S)-4-methyl-5-oxo-2H-furan-2-yl] undecanoate?
The InChIKey is OQHUJYJYEVSCMX-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H26O4/c1-3-4-5-6-7-8-9-10-11-14(17)19-15-12-13(2)16(18)20-15/h12,15H,3-11H2,1-2H3/t15-/m0/s1.
What are the key properties of [(2S)-4-methyl-5-oxo-2H-furan-2-yl] undecanoate?
[(2S)-4-methyl-5-oxo-2H-furan-2-yl] undecanoate has a molecular weight of 282.38 g/mol, XLogP of 3.89, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-methyl-5-oxo-2H-furan-2-yl] undecanoate is sourced from PubChem (CID 163059918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).