diethyl 2-(2-cyclohexyl-1-ethoxy-2-oxoethyl)propanedioate

C17H28O6 — CID 45382049

IUPACdiethyl 2-(2-cyclohexyl-1-ethoxy-2-oxoethyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(OCC)C(=O)C1CCCCC1
InChIInChI=1S/C17H28O6/c1-4-21-15(14(18)12-10-8-7-9-11-12)13(16(19)22-5-2)17(20)23-6-3/h12-13,15H,4-11H2,1-3H3
InChIKeyPVDRVAKQNXEKRP-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.28
Rot. Bonds9

About diethyl 2-(2-cyclohexyl-1-ethoxy-2-oxoethyl)propanedioate

diethyl 2-(2-cyclohexyl-1-ethoxy-2-oxoethyl)propanedioate (PubChem CID 45382049) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is diethyl 2-(2-cyclohexyl-1-ethoxy-2-oxoethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-cyclohexyl-1-ethoxy-2-oxoethyl)propanedioate
PubChem CID45382049
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Namediethyl 2-(2-cyclohexyl-1-ethoxy-2-oxoethyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(OCC)C(=O)C1CCCCC1
InChIInChI=1S/C17H28O6/c1-4-21-15(14(18)12-10-8-7-9-11-12)13(16(19)22-5-2)17(20)23-6-3/h12-13,15H,4-11H2,1-3H3
InChIKeyPVDRVAKQNXEKRP-UHFFFAOYSA-N
XLogP2.28
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 2-(2-cyclohexyl-1-ethoxy-2-oxoethyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-oxo-2-(2-oxocyclohexyl)acetate
CID 219637
1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-diethyl ester
CID 95310
2(3H)-Furanone, 4,5-dihydro-4-acetyl-5-cyclohexyl-, (E)-
CID 21789892
Ethyl 4-cyclohexyl-2,4-dioxobutanoate
CID 23005470
methyl (2S)-2-butyl-4,5-dioxooxolane-3-carboxylate
CID 44390886
methyl (2S)-2-octyl-4,5-dioxooxolane-3-carboxylate
CID 44390903
methyl (2S)-2-decyl-4,5-dioxooxolane-3-carboxylate
CID 44390946
Ethyl 2-(2-cyclohexylethyl)-3-oxobutanoate
CID 230430
Ethyl 4-(3-methylcyclobutyl)-2,4-dioxobutanoate
CID 129518409
Diethyl (3-ethyl-1-ethoxy-2-oxoheptyl)propanedioate
CID 45382055
Ethyl 2-(oxan-2-yl)-3-oxobutanoate
CID 12000322
Diethyl 2-butyl-3-oxobutanedioate
CID 251159

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-cyclohexyl-1-ethoxy-2-oxoethyl)propanedioate?
The IUPAC name of diethyl 2-(2-cyclohexyl-1-ethoxy-2-oxoethyl)propanedioate (CID 45382049) is diethyl 2-(2-cyclohexyl-1-ethoxy-2-oxoethyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-cyclohexyl-1-ethoxy-2-oxoethyl)propanedioate?
The canonical SMILES for diethyl 2-(2-cyclohexyl-1-ethoxy-2-oxoethyl)propanedioate is CCOC(=O)C(C(=O)OCC)C(OCC)C(=O)C1CCCCC1.
What is the InChIKey of diethyl 2-(2-cyclohexyl-1-ethoxy-2-oxoethyl)propanedioate?
The InChIKey is PVDRVAKQNXEKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6/c1-4-21-15(14(18)12-10-8-7-9-11-12)13(16(19)22-5-2)17(20)23-6-3/h12-13,15H,4-11H2,1-3H3.
What are the key properties of diethyl 2-(2-cyclohexyl-1-ethoxy-2-oxoethyl)propanedioate?
diethyl 2-(2-cyclohexyl-1-ethoxy-2-oxoethyl)propanedioate has a molecular weight of 328.41 g/mol, XLogP of 2.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-cyclohexyl-1-ethoxy-2-oxoethyl)propanedioate is sourced from PubChem (CID 45382049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).