ethyl 2-hydroxy-2,5-dimethylhex-3-ynoate

C10H16O3 — CID 18672296

IUPACethyl 2-hydroxy-2,5-dimethylhex-3-ynoate
SMILESCCOC(=O)C(C)(O)C#CC(C)C
InChIInChI=1S/C10H16O3/c1-5-13-9(11)10(4,12)7-6-8(2)3/h8,12H,5H2,1-4H3
InChIKeyIDAGUVNLRVSJEM-UHFFFAOYSA-N
MW184.23 g/mol
LogP0.96
Rot. Bonds2

About ethyl 2-hydroxy-2,5-dimethylhex-3-ynoate

ethyl 2-hydroxy-2,5-dimethylhex-3-ynoate (PubChem CID 18672296) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl 2-hydroxy-2,5-dimethylhex-3-ynoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2,5-dimethylhex-3-ynoate
PubChem CID18672296
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl 2-hydroxy-2,5-dimethylhex-3-ynoate
SMILESCCOC(=O)C(C)(O)C#CC(C)C
InChIInChI=1S/C10H16O3/c1-5-13-9(11)10(4,12)7-6-8(2)3/h8,12H,5H2,1-4H3
InChIKeyIDAGUVNLRVSJEM-UHFFFAOYSA-N
XLogP0.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.96
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 2-methyl-2-(2-methylpropylsulfanyl)propanoate
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ethyl 2-hydroxy-2,5-dimethyl-3-(2-methylpropyl)hexanoate
CID 114868881
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 4-ethoxy-2-methyl-2-(methylamino)pentanoate
CID 64706802
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682
ethyl 2-[(2S)-butan-2-yl]sulfonyl-2-methylpropanoate
CID 59253287
ethyl 2-fluoro-3-hydroxy-3-methyl-5-oxohexanoate
CID 102276690
ethyl 2,2,5-trimethyl-4-oxohexanoate
CID 59702392
diethyl 2,2,3-trimethylpentanedioate
CID 13244610

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2,5-dimethylhex-3-ynoate?
The IUPAC name of ethyl 2-hydroxy-2,5-dimethylhex-3-ynoate (CID 18672296) is ethyl 2-hydroxy-2,5-dimethylhex-3-ynoate.
What is the SMILES notation for ethyl 2-hydroxy-2,5-dimethylhex-3-ynoate?
The canonical SMILES for ethyl 2-hydroxy-2,5-dimethylhex-3-ynoate is CCOC(=O)C(C)(O)C#CC(C)C.
What is the InChIKey of ethyl 2-hydroxy-2,5-dimethylhex-3-ynoate?
The InChIKey is IDAGUVNLRVSJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-13-9(11)10(4,12)7-6-8(2)3/h8,12H,5H2,1-4H3.
What are the key properties of ethyl 2-hydroxy-2,5-dimethylhex-3-ynoate?
ethyl 2-hydroxy-2,5-dimethylhex-3-ynoate has a molecular weight of 184.23 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2,5-dimethylhex-3-ynoate is sourced from PubChem (CID 18672296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).