ethyl 4-ethyl-4-methyl-2-methylidenehexanoate

C12H22O2 — CID 138966317

IUPACethyl 4-ethyl-4-methyl-2-methylidenehexanoate
SMILESC=C(CC(C)(CC)CC)C(=O)OCC
InChIInChI=1S/C12H22O2/c1-6-12(5,7-2)9-10(4)11(13)14-8-3/h4,6-9H2,1-3,5H3
InChIKeyGZEYXGJRGIXIBL-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds6

About ethyl 4-ethyl-4-methyl-2-methylidenehexanoate

ethyl 4-ethyl-4-methyl-2-methylidenehexanoate (PubChem CID 138966317) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethyl 4-ethyl-4-methyl-2-methylidenehexanoate.

Molecular Properties

Compound Nameethyl 4-ethyl-4-methyl-2-methylidenehexanoate
PubChem CID138966317
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethyl 4-ethyl-4-methyl-2-methylidenehexanoate
SMILESC=C(CC(C)(CC)CC)C(=O)OCC
InChIInChI=1S/C12H22O2/c1-6-12(5,7-2)9-10(4)11(13)14-8-3/h4,6-9H2,1-3,5H3
InChIKeyGZEYXGJRGIXIBL-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 4-ethyl-4-methyl-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

Related Compounds

1,3-Cyclohexadiene-1-carboxylic acid, 4,6,6-trimethyl-, ethyl ester
CID 68524240
Dimethyl 2-methyl-5-methyleneadipate
CID 107295
2-Propenoic acid, 2-methyl-, 3,5,5-trimethylhexyl ester
CID 114526
Ethyl 3-methyl-2-methylidenepentanoate
CID 122603319
Ethyl 2-cyclopentylprop-2-enoate
CID 12924368
Hexanoic acid, 2-methylene-, ethyl ester
CID 3014221
Ethyl 2-cyclobutylprop-2-enoate
CID 20261030
Ethyl 4-methyl-2-methylenepentanoate
CID 10909818
Heptanoic acid, 2-methylene-, ethyl ester
CID 12456489
Butyl-Menge Butylacrylat
CID 12684707
Ethyl 4,4-dimethyl-2-methylidenepentanoate
CID 13622232
Propyl 5,6,6-trifluoro-2-methylidene-3-(1,2,2-trifluoroethyl)hexanoate
CID 19744946

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-4-methyl-2-methylidenehexanoate?
The IUPAC name of ethyl 4-ethyl-4-methyl-2-methylidenehexanoate (CID 138966317) is ethyl 4-ethyl-4-methyl-2-methylidenehexanoate.
What is the SMILES notation for ethyl 4-ethyl-4-methyl-2-methylidenehexanoate?
The canonical SMILES for ethyl 4-ethyl-4-methyl-2-methylidenehexanoate is C=C(CC(C)(CC)CC)C(=O)OCC.
What is the InChIKey of ethyl 4-ethyl-4-methyl-2-methylidenehexanoate?
The InChIKey is GZEYXGJRGIXIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-12(5,7-2)9-10(4)11(13)14-8-3/h4,6-9H2,1-3,5H3.
What are the key properties of ethyl 4-ethyl-4-methyl-2-methylidenehexanoate?
ethyl 4-ethyl-4-methyl-2-methylidenehexanoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-4-methyl-2-methylidenehexanoate is sourced from PubChem (CID 138966317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).