diethyl 2-[2-(1-ethoxycarbonyl-2-oxocyclohexyl)ethyl]propanedioate

C18H28O7 — CID 100980817

IUPACdiethyl 2-[2-(1-ethoxycarbonyl-2-oxocyclohexyl)ethyl]propanedioate
SMILESCCOC(=O)C(CCC1(C(=O)OCC)CCCCC1=O)C(=O)OCC
InChIInChI=1S/C18H28O7/c1-4-23-15(20)13(16(21)24-5-2)10-12-18(17(22)25-6-3)11-8-7-9-14(18)19/h13H,4-12H2,1-3H3
InChIKeyDVRNEHZBASXZBE-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.20
Rot. Bonds9

About diethyl 2-[2-(1-ethoxycarbonyl-2-oxocyclohexyl)ethyl]propanedioate

diethyl 2-[2-(1-ethoxycarbonyl-2-oxocyclohexyl)ethyl]propanedioate (PubChem CID 100980817) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is diethyl 2-[2-(1-ethoxycarbonyl-2-oxocyclohexyl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(1-ethoxycarbonyl-2-oxocyclohexyl)ethyl]propanedioate
PubChem CID100980817
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Namediethyl 2-[2-(1-ethoxycarbonyl-2-oxocyclohexyl)ethyl]propanedioate
SMILESCCOC(=O)C(CCC1(C(=O)OCC)CCCCC1=O)C(=O)OCC
InChIInChI=1S/C18H28O7/c1-4-23-15(20)13(16(21)24-5-2)10-12-18(17(22)25-6-3)11-8-7-9-14(18)19/h13H,4-12H2,1-3H3
InChIKeyDVRNEHZBASXZBE-UHFFFAOYSA-N
XLogP2.20
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-acetyloctanoate
CID 121790
Propanedioic acid, ethyl(3-methylbutyl)-, diethyl ester
CID 66164
Heptanoic acid, 2-acetyl-, ethyl ester
CID 91162
Ethyl 4-methyl-2-oxocyclohexanecarboxylate
CID 98162
Ethyl 5-methyl-2-oxocyclohexane-1-carboxylate
CID 458119
Ethyl 3-cyclohexyl-3-oxopropanoate
CID 266327
Diethyl cyclohexane-1,1-dicarboxylate
CID 249270
1,1-Diethyl 4-oxocyclohexane-1,1-dicarboxylate
CID 2776071
Methyl 4,4-dimethyl-2-oxocyclohexane-1-carboxylate
CID 5314361
Ethyl 2-acetylnonanoate
CID 98975
Cyclohexanecarboxylic acid, 1-methyl-2-oxo-, ethyl ester
CID 227357
Dimethyl Cyclohexane-1,1-dicarboxylate
CID 10965525

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(1-ethoxycarbonyl-2-oxocyclohexyl)ethyl]propanedioate?
The IUPAC name of diethyl 2-[2-(1-ethoxycarbonyl-2-oxocyclohexyl)ethyl]propanedioate (CID 100980817) is diethyl 2-[2-(1-ethoxycarbonyl-2-oxocyclohexyl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(1-ethoxycarbonyl-2-oxocyclohexyl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(1-ethoxycarbonyl-2-oxocyclohexyl)ethyl]propanedioate is CCOC(=O)C(CCC1(C(=O)OCC)CCCCC1=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(1-ethoxycarbonyl-2-oxocyclohexyl)ethyl]propanedioate?
The InChIKey is DVRNEHZBASXZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O7/c1-4-23-15(20)13(16(21)24-5-2)10-12-18(17(22)25-6-3)11-8-7-9-14(18)19/h13H,4-12H2,1-3H3.
What are the key properties of diethyl 2-[2-(1-ethoxycarbonyl-2-oxocyclohexyl)ethyl]propanedioate?
diethyl 2-[2-(1-ethoxycarbonyl-2-oxocyclohexyl)ethyl]propanedioate has a molecular weight of 356.42 g/mol, XLogP of 2.20, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(1-ethoxycarbonyl-2-oxocyclohexyl)ethyl]propanedioate is sourced from PubChem (CID 100980817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).