ethyl (3S)-2-ethoxy-2,3-dimethylhexanoate

C12H24O3 — CID 118201125

IUPACethyl (3S)-2-ethoxy-2,3-dimethylhexanoate
SMILESCCC[C@H](C)C(C)(OCC)C(=O)OCC
InChIInChI=1S/C12H24O3/c1-6-9-10(4)12(5,15-8-3)11(13)14-7-2/h10H,6-9H2,1-5H3/t10-,12?/m0/s1
InChIKeyDYRQEBZORAUZHK-NUHJPDEHSA-N
MW216.32 g/mol
LogP2.78
Rot. Bonds7

About ethyl (3S)-2-ethoxy-2,3-dimethylhexanoate

ethyl (3S)-2-ethoxy-2,3-dimethylhexanoate (PubChem CID 118201125) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is ethyl (3S)-2-ethoxy-2,3-dimethylhexanoate.

Molecular Properties

Compound Nameethyl (3S)-2-ethoxy-2,3-dimethylhexanoate
PubChem CID118201125
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Nameethyl (3S)-2-ethoxy-2,3-dimethylhexanoate
SMILESCCC[C@H](C)C(C)(OCC)C(=O)OCC
InChIInChI=1S/C12H24O3/c1-6-9-10(4)12(5,15-8-3)11(13)14-7-2/h10H,6-9H2,1-5H3/t10-,12?/m0/s1
InChIKeyDYRQEBZORAUZHK-NUHJPDEHSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (3S)-2-ethoxy-2,3-dimethylhexanoate 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

ethyl 2-ethoxy-2,3-dimethylpentanoate
CID 140976070
2-ethoxycarbonyl-2,3-dimethylhexanoic acid
CID 107889825
diethyl 2,2,3-trimethylpentanedioate
CID 13244610
ethyl 2-ethoxy-2-methylbutanoate
CID 21285842
silyl 2,2,3-trimethylhexanoate
CID 123494675
2-ethoxy-2,4-dimethylheptan-3-one
CID 107896398
diethyl 2,3-diethoxy-2,3-diethylbutanedioate
CID 139989312
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
ethyl 3-ethoxycarbonyloxy-2,2-dimethylhexanoate
CID 122517339
triethyl 2-ethoxypropane-1,2,3-tricarboxylate
CID 57322317
ethyl (2R,3R)-2-amino-3-hydroxy-2-methylbutanoate
CID 131230217
2,2,2-trifluoroethyl 2,3-dimethyl-2-(2-methylpropyl)hexanoate
CID 162556253

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2-ethoxy-2,3-dimethylhexanoate?
The IUPAC name of ethyl (3S)-2-ethoxy-2,3-dimethylhexanoate (CID 118201125) is ethyl (3S)-2-ethoxy-2,3-dimethylhexanoate.
What is the SMILES notation for ethyl (3S)-2-ethoxy-2,3-dimethylhexanoate?
The canonical SMILES for ethyl (3S)-2-ethoxy-2,3-dimethylhexanoate is CCC[C@H](C)C(C)(OCC)C(=O)OCC.
What is the InChIKey of ethyl (3S)-2-ethoxy-2,3-dimethylhexanoate?
The InChIKey is DYRQEBZORAUZHK-NUHJPDEHSA-N. The full InChI is InChI=1S/C12H24O3/c1-6-9-10(4)12(5,15-8-3)11(13)14-7-2/h10H,6-9H2,1-5H3/t10-,12?/m0/s1.
What are the key properties of ethyl (3S)-2-ethoxy-2,3-dimethylhexanoate?
ethyl (3S)-2-ethoxy-2,3-dimethylhexanoate has a molecular weight of 216.32 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2-ethoxy-2,3-dimethylhexanoate is sourced from PubChem (CID 118201125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).