methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate

C16H18O5 — CID 889370

IUPACmethyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
SMILESCCc1c(C)c2ccc(OCC(=O)OC)c(C)c2oc1=O
InChIInChI=1S/C16H18O5/c1-5-11-9(2)12-6-7-13(20-8-14(17)19-4)10(3)15(12)21-16(11)18/h6-7H,5,8H2,1-4H3
InChIKeyTZOATAJMKZHZGB-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.52
Rot. Bonds4

About methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate

methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 889370) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Namemethyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
PubChem CID889370
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Namemethyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
SMILESCCc1c(C)c2ccc(OCC(=O)OC)c(C)c2oc1=O
InChIInChI=1S/C16H18O5/c1-5-11-9(2)12-6-7-13(20-8-14(17)19-4)10(3)15(12)21-16(11)18/h6-7H,5,8H2,1-4H3
InChIKeyTZOATAJMKZHZGB-UHFFFAOYSA-N
XLogP2.52
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N,N-dimethylacetamide
CID 889425
methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353
3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
CID 4575609
ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 907650
methyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate
CID 1332937
2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid
CID 7013187
methyl 2-[4,8-dimethyl-7-[2-(N-methylanilino)-2-oxoethoxy]-2-oxochromen-3-yl]acetate
CID 1289911
methyl 2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetate
CID 4914970
methyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate
CID 45271668
ethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate
CID 1298171
methyl 2-[4,8-dimethyl-2-oxo-7-(3-phenylprop-2-enoxy)chromen-3-yl]acetate
CID 2948493
7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-hexyl-4,8-dimethylchromen-2-one
CID 2030183

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate (CID 889370) is methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate is CCc1c(C)c2ccc(OCC(=O)OC)c(C)c2oc1=O.
What is the InChIKey of methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is TZOATAJMKZHZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-5-11-9(2)12-6-7-13(20-8-14(17)19-4)10(3)15(12)21-16(11)18/h6-7H,5,8H2,1-4H3.
What are the key properties of methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate?
methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 290.32 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 889370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).