2-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate

C18H19O5- — CID 7083781

IUPAC2-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate
SMILESCC(C)=CCOc1ccc2c(C)c(CC(=O)[O-])c(=O)oc2c1C
InChIInChI=1S/C18H20O5/c1-10(2)7-8-22-15-6-5-13-11(3)14(9-16(19)20)18(21)23-17(13)12(15)4/h5-7H,8-9H2,1-4H3,(H,19,20)/p-1
InChIKeyRYTMCPUAVMNKLA-UHFFFAOYSA-M
MW315.35 g/mol
LogP2.05
Rot. Bonds5

About 2-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate

2-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate (PubChem CID 7083781) has the molecular formula C18H19O5- and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate.

Molecular Properties

Compound Name2-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate
PubChem CID7083781
Molecular FormulaC18H19O5-
Molecular Weight315.35 g/mol
Exact Mass315.12
IUPAC Name2-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate
SMILESCC(C)=CCOc1ccc2c(C)c(CC(=O)[O-])c(=O)oc2c1C
InChIInChI=1S/C18H20O5/c1-10(2)7-8-22-15-6-5-13-11(3)14(9-16(19)20)18(21)23-17(13)12(15)4/h5-7H,8-9H2,1-4H3,(H,19,20)/p-1
InChIKeyRYTMCPUAVMNKLA-UHFFFAOYSA-M
XLogP2.05
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.05
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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Related Compounds

ethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate
CID 1298171
2-[4,8-dimethyl-7-(naphthalen-2-ylmethoxy)-2-oxochromen-3-yl]acetate
CID 7083931
3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
CID 4575609
methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353
7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one
CID 163862292
methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 889370
(2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid
CID 907621
4,8-dimethyl-7-[(3-methylphenyl)methoxy]-3-(2-oxopropyl)chromen-2-one
CID 163639139
methyl 2-[4,8-dimethyl-2-oxo-7-(3-phenylprop-2-enoxy)chromen-3-yl]acetate
CID 2948493
2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetate
CID 5140703
2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid
CID 7013187
2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N,N-dimethylacetamide
CID 889425

Frequently Asked Questions

What is the IUPAC name of 2-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate?
The IUPAC name of 2-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate (CID 7083781) is 2-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate.
What is the SMILES notation for 2-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate?
The canonical SMILES for 2-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate is CC(C)=CCOc1ccc2c(C)c(CC(=O)[O-])c(=O)oc2c1C.
What is the InChIKey of 2-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate?
The InChIKey is RYTMCPUAVMNKLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20O5/c1-10(2)7-8-22-15-6-5-13-11(3)14(9-16(19)20)18(21)23-17(13)12(15)4/h5-7H,8-9H2,1-4H3,(H,19,20)/p-1.
What are the key properties of 2-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate?
2-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate has a molecular weight of 315.35 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate is sourced from PubChem (CID 7083781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).