ethyl 2-[(4-hydroxy-3-octoxy-2H-chromen-8-yl)oxy]acetate

C21H30O6 — CID 141051573

IUPACethyl 2-[(4-hydroxy-3-octoxy-2H-chromen-8-yl)oxy]acetate
SMILESCCCCCCCCOC1=C(O)c2cccc(OCC(=O)OCC)c2OC1
InChIInChI=1S/C21H30O6/c1-3-5-6-7-8-9-13-25-18-14-27-21-16(20(18)23)11-10-12-17(21)26-15-19(22)24-4-2/h10-12,23H,3-9,13-15H2,1-2H3
InChIKeyPWFGWEVUCGZBQU-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.62
Rot. Bonds12

About ethyl 2-[(4-hydroxy-3-octoxy-2H-chromen-8-yl)oxy]acetate

ethyl 2-[(4-hydroxy-3-octoxy-2H-chromen-8-yl)oxy]acetate (PubChem CID 141051573) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is ethyl 2-[(4-hydroxy-3-octoxy-2H-chromen-8-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-hydroxy-3-octoxy-2H-chromen-8-yl)oxy]acetate
PubChem CID141051573
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Nameethyl 2-[(4-hydroxy-3-octoxy-2H-chromen-8-yl)oxy]acetate
SMILESCCCCCCCCOC1=C(O)c2cccc(OCC(=O)OCC)c2OC1
InChIInChI=1S/C21H30O6/c1-3-5-6-7-8-9-13-25-18-14-27-21-16(20(18)23)11-10-12-17(21)26-15-19(22)24-4-2/h10-12,23H,3-9,13-15H2,1-2H3
InChIKeyPWFGWEVUCGZBQU-UHFFFAOYSA-N
XLogP4.62
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-hydroxy-3-octoxy-2H-chromen-8-yl)oxy]acetate?
The IUPAC name of ethyl 2-[(4-hydroxy-3-octoxy-2H-chromen-8-yl)oxy]acetate (CID 141051573) is ethyl 2-[(4-hydroxy-3-octoxy-2H-chromen-8-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[(4-hydroxy-3-octoxy-2H-chromen-8-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[(4-hydroxy-3-octoxy-2H-chromen-8-yl)oxy]acetate is CCCCCCCCOC1=C(O)c2cccc(OCC(=O)OCC)c2OC1.
What is the InChIKey of ethyl 2-[(4-hydroxy-3-octoxy-2H-chromen-8-yl)oxy]acetate?
The InChIKey is PWFGWEVUCGZBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6/c1-3-5-6-7-8-9-13-25-18-14-27-21-16(20(18)23)11-10-12-17(21)26-15-19(22)24-4-2/h10-12,23H,3-9,13-15H2,1-2H3.
What are the key properties of ethyl 2-[(4-hydroxy-3-octoxy-2H-chromen-8-yl)oxy]acetate?
ethyl 2-[(4-hydroxy-3-octoxy-2H-chromen-8-yl)oxy]acetate has a molecular weight of 378.47 g/mol, XLogP of 4.62, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-hydroxy-3-octoxy-2H-chromen-8-yl)oxy]acetate is sourced from PubChem (CID 141051573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).