ethyl 2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propyl]dodecanoate

C21H36O5 — CID 15037099

IUPACethyl 2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propyl]dodecanoate
SMILESCCCCCCCCCCC(CCCC1=CC(=O)OC1O)C(=O)OCC
InChIInChI=1S/C21H36O5/c1-3-5-6-7-8-9-10-11-13-17(20(23)25-4-2)14-12-15-18-16-19(22)26-21(18)24/h16-17,21,24H,3-15H2,1-2H3
InChIKeyXAJDEKOZMUJNRT-UHFFFAOYSA-N
MW368.51 g/mol
LogP4.67
Rot. Bonds15

About ethyl 2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propyl]dodecanoate

ethyl 2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propyl]dodecanoate (PubChem CID 15037099) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is ethyl 2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propyl]dodecanoate.

Molecular Properties

Compound Nameethyl 2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propyl]dodecanoate
PubChem CID15037099
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Nameethyl 2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propyl]dodecanoate
SMILESCCCCCCCCCCC(CCCC1=CC(=O)OC1O)C(=O)OCC
InChIInChI=1S/C21H36O5/c1-3-5-6-7-8-9-10-11-13-17(20(23)25-4-2)14-12-15-18-16-19(22)26-21(18)24/h16-17,21,24H,3-15H2,1-2H3
InChIKeyXAJDEKOZMUJNRT-UHFFFAOYSA-N
XLogP4.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.67
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 2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propyl]dodecanoate?
The IUPAC name of ethyl 2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propyl]dodecanoate (CID 15037099) is ethyl 2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propyl]dodecanoate.
What is the SMILES notation for ethyl 2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propyl]dodecanoate?
The canonical SMILES for ethyl 2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propyl]dodecanoate is CCCCCCCCCCC(CCCC1=CC(=O)OC1O)C(=O)OCC.
What is the InChIKey of ethyl 2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propyl]dodecanoate?
The InChIKey is XAJDEKOZMUJNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O5/c1-3-5-6-7-8-9-10-11-13-17(20(23)25-4-2)14-12-15-18-16-19(22)26-21(18)24/h16-17,21,24H,3-15H2,1-2H3.
What are the key properties of ethyl 2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propyl]dodecanoate?
ethyl 2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propyl]dodecanoate has a molecular weight of 368.51 g/mol, XLogP of 4.67, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propyl]dodecanoate is sourced from PubChem (CID 15037099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).