ethyl 13-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoate

C21H36O5 — CID 155545002

IUPACethyl 13-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoate
SMILESCCOC(=O)CCCCCCCCCCCC[C@]1(O)OC(=O)C(C)=C1C
InChIInChI=1S/C21H36O5/c1-4-25-19(22)15-13-11-9-7-5-6-8-10-12-14-16-21(24)18(3)17(2)20(23)26-21/h24H,4-16H2,1-3H3/t21-/m0/s1
InChIKeyHJGBSGSUXROYBD-NRFANRHFSA-N
MW368.51 g/mol
LogP4.81
Rot. Bonds14

About ethyl 13-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoate

ethyl 13-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoate (PubChem CID 155545002) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is ethyl 13-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoate.

Molecular Properties

Compound Nameethyl 13-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoate
PubChem CID155545002
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Nameethyl 13-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoate
SMILESCCOC(=O)CCCCCCCCCCCC[C@]1(O)OC(=O)C(C)=C1C
InChIInChI=1S/C21H36O5/c1-4-25-19(22)15-13-11-9-7-5-6-8-10-12-14-16-21(24)18(3)17(2)20(23)26-21/h24H,4-16H2,1-3H3/t21-/m0/s1
InChIKeyHJGBSGSUXROYBD-NRFANRHFSA-N
XLogP4.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 13-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoate?
The IUPAC name of ethyl 13-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoate (CID 155545002) is ethyl 13-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoate.
What is the SMILES notation for ethyl 13-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoate?
The canonical SMILES for ethyl 13-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoate is CCOC(=O)CCCCCCCCCCCC[C@]1(O)OC(=O)C(C)=C1C.
What is the InChIKey of ethyl 13-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoate?
The InChIKey is HJGBSGSUXROYBD-NRFANRHFSA-N. The full InChI is InChI=1S/C21H36O5/c1-4-25-19(22)15-13-11-9-7-5-6-8-10-12-14-16-21(24)18(3)17(2)20(23)26-21/h24H,4-16H2,1-3H3/t21-/m0/s1.
What are the key properties of ethyl 13-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoate?
ethyl 13-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoate has a molecular weight of 368.51 g/mol, XLogP of 4.81, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]tridecanoate is sourced from PubChem (CID 155545002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).