13-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoic acid

C21H36O5 — CID 155564908

IUPAC13-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoic acid
SMILESCCO[C@@]1(CCCCCCCCCCCCC(=O)O)OC(=O)C(C)=C1C
InChIInChI=1S/C21H36O5/c1-4-25-21(18(3)17(2)20(24)26-21)16-14-12-10-8-6-5-7-9-11-13-15-19(22)23/h4-16H2,1-3H3,(H,22,23)/t21-/m0/s1
InChIKeyOSNBLMLILDGLTO-NRFANRHFSA-N
MW368.51 g/mol
LogP5.38
Rot. Bonds15

About 13-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoic acid

13-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoic acid (PubChem CID 155564908) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is 13-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoic acid.

Molecular Properties

Compound Name13-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoic acid
PubChem CID155564908
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name13-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoic acid
SMILESCCO[C@@]1(CCCCCCCCCCCCC(=O)O)OC(=O)C(C)=C1C
InChIInChI=1S/C21H36O5/c1-4-25-21(18(3)17(2)20(24)26-21)16-14-12-10-8-6-5-7-9-11-13-15-19(22)23/h4-16H2,1-3H3,(H,22,23)/t21-/m0/s1
InChIKeyOSNBLMLILDGLTO-NRFANRHFSA-N
XLogP5.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.51
LogP ≤ 55.38
H-Bond Donors ≤ 51
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 13-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoic acid?
The IUPAC name of 13-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoic acid (CID 155564908) is 13-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoic acid.
What is the SMILES notation for 13-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoic acid?
The canonical SMILES for 13-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoic acid is CCO[C@@]1(CCCCCCCCCCCCC(=O)O)OC(=O)C(C)=C1C.
What is the InChIKey of 13-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoic acid?
The InChIKey is OSNBLMLILDGLTO-NRFANRHFSA-N. The full InChI is InChI=1S/C21H36O5/c1-4-25-21(18(3)17(2)20(24)26-21)16-14-12-10-8-6-5-7-9-11-13-15-19(22)23/h4-16H2,1-3H3,(H,22,23)/t21-/m0/s1.
What are the key properties of 13-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoic acid?
13-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoic acid has a molecular weight of 368.51 g/mol, XLogP of 5.38, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoic acid is sourced from PubChem (CID 155564908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).