diethyl 4-oxo-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate

C16H24O5 — CID 14817744

IUPACdiethyl 4-oxo-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(=O)C2CCCCC21
InChIInChI=1S/C16H24O5/c1-3-20-14(18)16(15(19)21-4-2)10-9-13(17)11-7-5-6-8-12(11)16/h11-12H,3-10H2,1-2H3
InChIKeyRZKPCHRUAJUGRV-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.27
Rot. Bonds4

About diethyl 4-oxo-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate

diethyl 4-oxo-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate (PubChem CID 14817744) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is diethyl 4-oxo-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-oxo-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate
PubChem CID14817744
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Namediethyl 4-oxo-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(=O)C2CCCCC21
InChIInChI=1S/C16H24O5/c1-3-20-14(18)16(15(19)21-4-2)10-9-13(17)11-7-5-6-8-12(11)16/h11-12H,3-10H2,1-2H3
InChIKeyRZKPCHRUAJUGRV-UHFFFAOYSA-N
XLogP2.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.27
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

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CID 6932755
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CID 14321571
diethyl 4-oxobicyclo[3.2.1]octane-6,6-dicarboxylate
CID 146163835
ethyl (1R,11R,12S)-12-iodo-15-oxobicyclo[9.3.1]pentadecane-1-carboxylate
CID 139066613
ethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate
CID 103574643
ethyl 1-ethyl-4-hydroxycyclohexane-1-carboxylate
CID 58597127
1-ethoxycarbonyl-3-methyl-2-oxocyclohexane-1-carboxylic acid
CID 150061710
diethyl 4-methyl-5-oxooxolane-3,3-dicarboxylate
CID 131888286
diethyl 2-propan-2-ylcyclopentane-1,1-dicarboxylate
CID 15550872
ethyl 3-oxobicyclo[2.2.2]octane-1-carboxylate
CID 130611711
ethyl (1S,2S,4aR,8aS)-1,2,5,5-tetramethyl-4-oxo-3,4a,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11300492
diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate
CID 10757908

Frequently Asked Questions

What is the IUPAC name of diethyl 4-oxo-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate?
The IUPAC name of diethyl 4-oxo-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate (CID 14817744) is diethyl 4-oxo-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 4-oxo-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate?
The canonical SMILES for diethyl 4-oxo-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC(=O)C2CCCCC21.
What is the InChIKey of diethyl 4-oxo-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate?
The InChIKey is RZKPCHRUAJUGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-3-20-14(18)16(15(19)21-4-2)10-9-13(17)11-7-5-6-8-12(11)16/h11-12H,3-10H2,1-2H3.
What are the key properties of diethyl 4-oxo-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate?
diethyl 4-oxo-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate has a molecular weight of 296.36 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-oxo-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate is sourced from PubChem (CID 14817744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).