2-[2-(2-oxochromen-4-yl)oxyethoxy]ethyl 2-methylpropanoate

C17H20O6 — CID 167114866

IUPAC2-[2-(2-oxochromen-4-yl)oxyethoxy]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCOCCOc1cc(=O)oc2ccccc12
InChIInChI=1S/C17H20O6/c1-12(2)17(19)22-10-8-20-7-9-21-15-11-16(18)23-14-6-4-3-5-13(14)15/h3-6,11-12H,7-10H2,1-2H3
InChIKeyNNBGQPIPVALSRM-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.39
Rot. Bonds8

About 2-[2-(2-oxochromen-4-yl)oxyethoxy]ethyl 2-methylpropanoate

2-[2-(2-oxochromen-4-yl)oxyethoxy]ethyl 2-methylpropanoate (PubChem CID 167114866) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is 2-[2-(2-oxochromen-4-yl)oxyethoxy]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[2-(2-oxochromen-4-yl)oxyethoxy]ethyl 2-methylpropanoate
PubChem CID167114866
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name2-[2-(2-oxochromen-4-yl)oxyethoxy]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCOCCOc1cc(=O)oc2ccccc12
InChIInChI=1S/C17H20O6/c1-12(2)17(19)22-10-8-20-7-9-21-15-11-16(18)23-14-6-4-3-5-13(14)15/h3-6,11-12H,7-10H2,1-2H3
InChIKeyNNBGQPIPVALSRM-UHFFFAOYSA-N
XLogP2.39
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-oxochromen-4-yl)oxyethoxy]ethyl 2-methylpropanoate?
The IUPAC name of 2-[2-(2-oxochromen-4-yl)oxyethoxy]ethyl 2-methylpropanoate (CID 167114866) is 2-[2-(2-oxochromen-4-yl)oxyethoxy]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[2-(2-oxochromen-4-yl)oxyethoxy]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[2-(2-oxochromen-4-yl)oxyethoxy]ethyl 2-methylpropanoate is CC(C)C(=O)OCCOCCOc1cc(=O)oc2ccccc12.
What is the InChIKey of 2-[2-(2-oxochromen-4-yl)oxyethoxy]ethyl 2-methylpropanoate?
The InChIKey is NNBGQPIPVALSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6/c1-12(2)17(19)22-10-8-20-7-9-21-15-11-16(18)23-14-6-4-3-5-13(14)15/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 2-[2-(2-oxochromen-4-yl)oxyethoxy]ethyl 2-methylpropanoate?
2-[2-(2-oxochromen-4-yl)oxyethoxy]ethyl 2-methylpropanoate has a molecular weight of 320.34 g/mol, XLogP of 2.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-oxochromen-4-yl)oxyethoxy]ethyl 2-methylpropanoate is sourced from PubChem (CID 167114866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).