[2-[(4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methoxy]-2-oxoethyl] 2,2-dimethylbutanoate

C18H27NO6 — CID 70843341

IUPAC[2-[(4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methoxy]-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC1C(COC(=O)COC(=O)C(C)(C)CC)OC(=O)C1(C#N)CC
InChIInChI=1S/C18H27NO6/c1-6-12-13(25-16(22)18(12,8-3)11-19)9-23-14(20)10-24-15(21)17(4,5)7-2/h12-13H,6-10H2,1-5H3
InChIKeyNDSDEQKKGOCZHI-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.38
Rot. Bonds8

About [2-[(4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methoxy]-2-oxoethyl] 2,2-dimethylbutanoate

[2-[(4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methoxy]-2-oxoethyl] 2,2-dimethylbutanoate (PubChem CID 70843341) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is [2-[(4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methoxy]-2-oxoethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-[(4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methoxy]-2-oxoethyl] 2,2-dimethylbutanoate
PubChem CID70843341
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Name[2-[(4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methoxy]-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC1C(COC(=O)COC(=O)C(C)(C)CC)OC(=O)C1(C#N)CC
InChIInChI=1S/C18H27NO6/c1-6-12-13(25-16(22)18(12,8-3)11-19)9-23-14(20)10-24-15(21)17(4,5)7-2/h12-13H,6-10H2,1-5H3
InChIKeyNDSDEQKKGOCZHI-UHFFFAOYSA-N
XLogP2.38
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [2-[(4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methoxy]-2-oxoethyl] 2,2-dimethylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methoxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-[(4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methoxy]-2-oxoethyl] 2,2-dimethylbutanoate (CID 70843341) is [2-[(4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methoxy]-2-oxoethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-[(4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methoxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-[(4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methoxy]-2-oxoethyl] 2,2-dimethylbutanoate is CCC1C(COC(=O)COC(=O)C(C)(C)CC)OC(=O)C1(C#N)CC.
What is the InChIKey of [2-[(4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methoxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The InChIKey is NDSDEQKKGOCZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO6/c1-6-12-13(25-16(22)18(12,8-3)11-19)9-23-14(20)10-24-15(21)17(4,5)7-2/h12-13H,6-10H2,1-5H3.
What are the key properties of [2-[(4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methoxy]-2-oxoethyl] 2,2-dimethylbutanoate?
[2-[(4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methoxy]-2-oxoethyl] 2,2-dimethylbutanoate has a molecular weight of 353.42 g/mol, XLogP of 2.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-cyano-3,4-diethyl-5-oxooxolan-2-yl)methoxy]-2-oxoethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 70843341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).