prop-2-enyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetate

C17H18O5 — CID 2247967

IUPACprop-2-enyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetate
SMILESC=CCOC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1C
InChIInChI=1S/C17H18O5/c1-5-8-20-15(18)9-21-14-7-6-13-10(2)11(3)17(19)22-16(13)12(14)4/h5-7H,1,8-9H2,2-4H3
InChIKeyXMLQMAOHZGXAPK-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.83
Rot. Bonds5

About prop-2-enyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetate

prop-2-enyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 2247967) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is prop-2-enyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Nameprop-2-enyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetate
PubChem CID2247967
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Nameprop-2-enyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetate
SMILESC=CCOC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1C
InChIInChI=1S/C17H18O5/c1-5-8-20-15(18)9-21-14-7-6-13-10(2)11(3)17(19)22-16(13)12(14)4/h5-7H,1,8-9H2,2-4H3
InChIKeyXMLQMAOHZGXAPK-UHFFFAOYSA-N
XLogP2.83
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of prop-2-enyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetate (CID 2247967) is prop-2-enyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for prop-2-enyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for prop-2-enyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetate is C=CCOC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1C.
What is the InChIKey of prop-2-enyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is XMLQMAOHZGXAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-5-8-20-15(18)9-21-14-7-6-13-10(2)11(3)17(19)22-16(13)12(14)4/h5-7H,1,8-9H2,2-4H3.
What are the key properties of prop-2-enyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetate?
prop-2-enyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 302.33 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 2247967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).