ethyl 2-ethyl-5-methyl-3-methylidenehexanoate

C12H22O2 — CID 86653888

IUPACethyl 2-ethyl-5-methyl-3-methylidenehexanoate
SMILESC=C(CC(C)C)C(CC)C(=O)OCC
InChIInChI=1S/C12H22O2/c1-6-11(12(13)14-7-2)10(5)8-9(3)4/h9,11H,5-8H2,1-4H3
InChIKeyFJXBDITZHZOPPK-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.18
Rot. Bonds6

About ethyl 2-ethyl-5-methyl-3-methylidenehexanoate

ethyl 2-ethyl-5-methyl-3-methylidenehexanoate (PubChem CID 86653888) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethyl 2-ethyl-5-methyl-3-methylidenehexanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-5-methyl-3-methylidenehexanoate
PubChem CID86653888
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethyl 2-ethyl-5-methyl-3-methylidenehexanoate
SMILESC=C(CC(C)C)C(CC)C(=O)OCC
InChIInChI=1S/C12H22O2/c1-6-11(12(13)14-7-2)10(5)8-9(3)4/h9,11H,5-8H2,1-4H3
InChIKeyFJXBDITZHZOPPK-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 2-ethyl-5-methyl-3-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 2-ethyl-5-methyl-3-methylidenehexanoate?
The IUPAC name of ethyl 2-ethyl-5-methyl-3-methylidenehexanoate (CID 86653888) is ethyl 2-ethyl-5-methyl-3-methylidenehexanoate.
What is the SMILES notation for ethyl 2-ethyl-5-methyl-3-methylidenehexanoate?
The canonical SMILES for ethyl 2-ethyl-5-methyl-3-methylidenehexanoate is C=C(CC(C)C)C(CC)C(=O)OCC.
What is the InChIKey of ethyl 2-ethyl-5-methyl-3-methylidenehexanoate?
The InChIKey is FJXBDITZHZOPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-11(12(13)14-7-2)10(5)8-9(3)4/h9,11H,5-8H2,1-4H3.
What are the key properties of ethyl 2-ethyl-5-methyl-3-methylidenehexanoate?
ethyl 2-ethyl-5-methyl-3-methylidenehexanoate has a molecular weight of 198.31 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-5-methyl-3-methylidenehexanoate is sourced from PubChem (CID 86653888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).