ethyl 1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylate

C13H16O5 — CID 14346676

IUPACethyl 1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylate
SMILESCCOC(=O)C1C(=O)CC2CCCC(=O)C2C1=O
InChIInChI=1S/C13H16O5/c1-2-18-13(17)11-9(15)6-7-4-3-5-8(14)10(7)12(11)16/h7,10-11H,2-6H2,1H3
InChIKeyXWDVBZVVOGWQBS-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.69
Rot. Bonds2

About ethyl 1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylate

ethyl 1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylate (PubChem CID 14346676) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl 1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylate
PubChem CID14346676
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Nameethyl 1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylate
SMILESCCOC(=O)C1C(=O)CC2CCCC(=O)C2C1=O
InChIInChI=1S/C13H16O5/c1-2-18-13(17)11-9(15)6-7-4-3-5-8(14)10(7)12(11)16/h7,10-11H,2-6H2,1H3
InChIKeyXWDVBZVVOGWQBS-UHFFFAOYSA-N
XLogP0.69
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylic acid
CID 152746056
ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063
ethyl 2,3-dioxocyclopentane-1-carboxylate
CID 130026867
ethyl 3-(oxomethylidene)cyclohexane-1-carboxylate
CID 137364089
ethyl 2-[(1S)-2-oxocyclopentyl]acetate
CID 1268264
ethyl (2S)-3-oxothiane-2-carboxylate
CID 86316924
ethyl 1-methyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 13215574
ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate
CID 118105566
ethyl (7S)-3,7-dimethyl-2-oxocycloheptane-1-carboxylate
CID 11789100
ethyl 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylate
CID 21276347
ethyl 2-(2,3-dioxocyclohexyl)-2-oxoacetate
CID 104539610
cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 15253094

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylate?
The IUPAC name of ethyl 1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylate (CID 14346676) is ethyl 1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl 1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylate is CCOC(=O)C1C(=O)CC2CCCC(=O)C2C1=O.
What is the InChIKey of ethyl 1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylate?
The InChIKey is XWDVBZVVOGWQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-2-18-13(17)11-9(15)6-7-4-3-5-8(14)10(7)12(11)16/h7,10-11H,2-6H2,1H3.
What are the key properties of ethyl 1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylate?
ethyl 1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylate is sourced from PubChem (CID 14346676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).