ethyl 3-[cyano(dimethoxy)methyl]pentanoate

C11H19NO4 — CID 10998776

IUPACethyl 3-[cyano(dimethoxy)methyl]pentanoate
SMILESCCOC(=O)CC(CC)C(C#N)(OC)OC
InChIInChI=1S/C11H19NO4/c1-5-9(7-10(13)16-6-2)11(8-12,14-3)15-4/h9H,5-7H2,1-4H3
InChIKeyFENJBERJHSCLEX-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.48
Rot. Bonds7

About ethyl 3-[cyano(dimethoxy)methyl]pentanoate

ethyl 3-[cyano(dimethoxy)methyl]pentanoate (PubChem CID 10998776) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is ethyl 3-[cyano(dimethoxy)methyl]pentanoate.

Molecular Properties

Compound Nameethyl 3-[cyano(dimethoxy)methyl]pentanoate
PubChem CID10998776
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nameethyl 3-[cyano(dimethoxy)methyl]pentanoate
SMILESCCOC(=O)CC(CC)C(C#N)(OC)OC
InChIInChI=1S/C11H19NO4/c1-5-9(7-10(13)16-6-2)11(8-12,14-3)15-4/h9H,5-7H2,1-4H3
InChIKeyFENJBERJHSCLEX-UHFFFAOYSA-N
XLogP1.48
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 3-[cyano(dimethoxy)methyl]pentanoate 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

5-O-ethyl 1-O-methyl 2,2,3-triethylpentanedioate
CID 102123009
ethyl (3S)-3-cyano-4-formyloxybutanoate
CID 87918630
ethyl (3R)-3-cyanohexanoate
CID 129391759
ethyl (3R)-4-cyano-3-methoxybutanoate
CID 90295827
ethyl (3R)-4-cyano-3-hydroxybutanoate
CID 2733879
methyl 4-amino-3-ethyl-4-methylpentanoate
CID 66099233
ethyl 3-cyano-4-oxopentanoate
CID 166446729
ethyl (3R)-3-methylpentanoate
CID 7567160
ethyl 2-(azanylidyne(113C)methyl)acetate
CID 71316554
1-O,1-O-bis(cyanomethyl) 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130219828
diethyl 2-(dicyanomethyl)butanedioate
CID 11195758
ethyl 3-chloro-3-oxopropanoate;ethyl 4-cyano-4-methyl-3-oxopentanoate;2-methylpropanenitrile
CID 159195678

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[cyano(dimethoxy)methyl]pentanoate?
The IUPAC name of ethyl 3-[cyano(dimethoxy)methyl]pentanoate (CID 10998776) is ethyl 3-[cyano(dimethoxy)methyl]pentanoate.
What is the SMILES notation for ethyl 3-[cyano(dimethoxy)methyl]pentanoate?
The canonical SMILES for ethyl 3-[cyano(dimethoxy)methyl]pentanoate is CCOC(=O)CC(CC)C(C#N)(OC)OC.
What is the InChIKey of ethyl 3-[cyano(dimethoxy)methyl]pentanoate?
The InChIKey is FENJBERJHSCLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-5-9(7-10(13)16-6-2)11(8-12,14-3)15-4/h9H,5-7H2,1-4H3.
What are the key properties of ethyl 3-[cyano(dimethoxy)methyl]pentanoate?
ethyl 3-[cyano(dimethoxy)methyl]pentanoate has a molecular weight of 229.28 g/mol, XLogP of 1.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[cyano(dimethoxy)methyl]pentanoate is sourced from PubChem (CID 10998776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).