ethyl 4-ethyl-3-ethynyl-4-hydroxyhexanoate

C12H20O3 — CID 24894734

IUPACethyl 4-ethyl-3-ethynyl-4-hydroxyhexanoate
SMILESC#CC(CC(=O)OCC)C(O)(CC)CC
InChIInChI=1S/C12H20O3/c1-5-10(9-11(13)15-8-4)12(14,6-2)7-3/h1,10,14H,6-9H2,2-4H3
InChIKeySCNVRWSCFOQURL-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.74
Rot. Bonds6

About ethyl 4-ethyl-3-ethynyl-4-hydroxyhexanoate

ethyl 4-ethyl-3-ethynyl-4-hydroxyhexanoate (PubChem CID 24894734) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 4-ethyl-3-ethynyl-4-hydroxyhexanoate.

Molecular Properties

Compound Nameethyl 4-ethyl-3-ethynyl-4-hydroxyhexanoate
PubChem CID24894734
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 4-ethyl-3-ethynyl-4-hydroxyhexanoate
SMILESC#CC(CC(=O)OCC)C(O)(CC)CC
InChIInChI=1S/C12H20O3/c1-5-10(9-11(13)15-8-4)12(14,6-2)7-3/h1,10,14H,6-9H2,2-4H3
InChIKeySCNVRWSCFOQURL-UHFFFAOYSA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (3R)-3-methyl-4-oxopentanoate
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ethyl 3-tert-butyl-4,4-dimethylpentanoate
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ethyl 2-(hex-1-yn-3-ylcarbamoylamino)acetate
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ethoxycarbonyl (3S)-3-aminopent-4-ynoate
CID 174301335
ethyl (3S)-3-amino-6-hydroxyhexanoate
CID 129027170
acetylene;diethyl 2-aminopentanedioate;methane
CID 174943147
(4-ethoxy-4-oxobutan-2-yl)boronic acid
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ethyl 3-ethyl-3-hydroxy-2-propylheptanoate
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ethyl (3S)-3-(hydroxymethyl)-6,6-dimethyloctanoate
CID 134441365

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-3-ethynyl-4-hydroxyhexanoate?
The IUPAC name of ethyl 4-ethyl-3-ethynyl-4-hydroxyhexanoate (CID 24894734) is ethyl 4-ethyl-3-ethynyl-4-hydroxyhexanoate.
What is the SMILES notation for ethyl 4-ethyl-3-ethynyl-4-hydroxyhexanoate?
The canonical SMILES for ethyl 4-ethyl-3-ethynyl-4-hydroxyhexanoate is C#CC(CC(=O)OCC)C(O)(CC)CC.
What is the InChIKey of ethyl 4-ethyl-3-ethynyl-4-hydroxyhexanoate?
The InChIKey is SCNVRWSCFOQURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-10(9-11(13)15-8-4)12(14,6-2)7-3/h1,10,14H,6-9H2,2-4H3.
What are the key properties of ethyl 4-ethyl-3-ethynyl-4-hydroxyhexanoate?
ethyl 4-ethyl-3-ethynyl-4-hydroxyhexanoate has a molecular weight of 212.29 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-3-ethynyl-4-hydroxyhexanoate is sourced from PubChem (CID 24894734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).