ethyl 2-oxo-2-(7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate

C15H18O5 — CID 117445951

IUPACethyl 2-oxo-2-(7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESCCOC(=O)C(=O)c1cc2c(cc1C(C)C)OCCO2
InChIInChI=1S/C15H18O5/c1-4-18-15(17)14(16)11-8-13-12(19-5-6-20-13)7-10(11)9(2)3/h7-9H,4-6H2,1-3H3
InChIKeyLBAZQNFDEHZHSQ-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.33
Rot. Bonds4

About ethyl 2-oxo-2-(7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate

ethyl 2-oxo-2-(7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate (PubChem CID 117445951) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is ethyl 2-oxo-2-(7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-(7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate
PubChem CID117445951
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Nameethyl 2-oxo-2-(7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESCCOC(=O)C(=O)c1cc2c(cc1C(C)C)OCCO2
InChIInChI=1S/C15H18O5/c1-4-18-15(17)14(16)11-8-13-12(19-5-6-20-13)7-10(11)9(2)3/h7-9H,4-6H2,1-3H3
InChIKeyLBAZQNFDEHZHSQ-UHFFFAOYSA-N
XLogP2.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-oxo-2-(7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate with MolForge

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Related Compounds

ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate
CID 55017534
ethyl 2-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxoacetate
CID 117419327
2-oxo-2-(6-propan-2-yl-1,3-benzodioxol-5-yl)acetic acid
CID 117344317
ethyl 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-oxoacetate
CID 117499983
7-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 155120601
ethyl 2-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)-2-oxoacetate
CID 117378873
ethyl 2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate
CID 117497749
[6-(2-ethoxy-2-oxoacetyl)-1,3-benzodioxol-5-yl] 2,2-dimethylpropanoate
CID 131846213
ethyl 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-oxoacetate
CID 117423972
ethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 117434344
ethyl 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-oxoacetate
CID 95470469
ethyl 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate
CID 117453550

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-(7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The IUPAC name of ethyl 2-oxo-2-(7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate (CID 117445951) is ethyl 2-oxo-2-(7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate.
What is the SMILES notation for ethyl 2-oxo-2-(7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The canonical SMILES for ethyl 2-oxo-2-(7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate is CCOC(=O)C(=O)c1cc2c(cc1C(C)C)OCCO2.
What is the InChIKey of ethyl 2-oxo-2-(7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The InChIKey is LBAZQNFDEHZHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-4-18-15(17)14(16)11-8-13-12(19-5-6-20-13)7-10(11)9(2)3/h7-9H,4-6H2,1-3H3.
What are the key properties of ethyl 2-oxo-2-(7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
ethyl 2-oxo-2-(7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate has a molecular weight of 278.30 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-(7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate is sourced from PubChem (CID 117445951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).