ethyl 6-diethylboranyl-2-methylidenehexanoate

C13H25BO2 — CID 11009590

IUPACethyl 6-diethylboranyl-2-methylidenehexanoate
SMILESC=C(CCCCB(CC)CC)C(=O)OCC
InChIInChI=1S/C13H25BO2/c1-5-14(6-2)11-9-8-10-12(4)13(15)16-7-3/h4-11H2,1-3H3
InChIKeyMGMYHKCQXFPDGS-UHFFFAOYSA-N
MW224.15 g/mol
LogP3.81
Rot. Bonds9

About ethyl 6-diethylboranyl-2-methylidenehexanoate

ethyl 6-diethylboranyl-2-methylidenehexanoate (PubChem CID 11009590) has the molecular formula C13H25BO2 and a molecular weight of 224.15 g/mol. Its IUPAC name is ethyl 6-diethylboranyl-2-methylidenehexanoate.

Molecular Properties

Compound Nameethyl 6-diethylboranyl-2-methylidenehexanoate
PubChem CID11009590
Molecular FormulaC13H25BO2
Molecular Weight224.15 g/mol
Exact Mass224.19
IUPAC Nameethyl 6-diethylboranyl-2-methylidenehexanoate
SMILESC=C(CCCCB(CC)CC)C(=O)OCC
InChIInChI=1S/C13H25BO2/c1-5-14(6-2)11-9-8-10-12(4)13(15)16-7-3/h4-11H2,1-3H3
InChIKeyMGMYHKCQXFPDGS-UHFFFAOYSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.15
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 6-diethylboranyl-2-methylidenehexanoate 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 ethyl 6-diethylboranyl-2-methylidenehexanoate?
The IUPAC name of ethyl 6-diethylboranyl-2-methylidenehexanoate (CID 11009590) is ethyl 6-diethylboranyl-2-methylidenehexanoate.
What is the SMILES notation for ethyl 6-diethylboranyl-2-methylidenehexanoate?
The canonical SMILES for ethyl 6-diethylboranyl-2-methylidenehexanoate is C=C(CCCCB(CC)CC)C(=O)OCC.
What is the InChIKey of ethyl 6-diethylboranyl-2-methylidenehexanoate?
The InChIKey is MGMYHKCQXFPDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BO2/c1-5-14(6-2)11-9-8-10-12(4)13(15)16-7-3/h4-11H2,1-3H3.
What are the key properties of ethyl 6-diethylboranyl-2-methylidenehexanoate?
ethyl 6-diethylboranyl-2-methylidenehexanoate has a molecular weight of 224.15 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-diethylboranyl-2-methylidenehexanoate is sourced from PubChem (CID 11009590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).