ethyl 4-hydroxy-4-methylpent-2-ynoate

C8H12O3 — CID 11228926

IUPACethyl 4-hydroxy-4-methylpent-2-ynoate
SMILESCCOC(=O)C#CC(C)(C)O
InChIInChI=1S/C8H12O3/c1-4-11-7(9)5-6-8(2,3)10/h10H,4H2,1-3H3
InChIKeyPZMYUPRWUMOPNX-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.32
Rot. Bonds1

About ethyl 4-hydroxy-4-methylpent-2-ynoate

ethyl 4-hydroxy-4-methylpent-2-ynoate (PubChem CID 11228926) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-methylpent-2-ynoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-methylpent-2-ynoate
PubChem CID11228926
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Nameethyl 4-hydroxy-4-methylpent-2-ynoate
SMILESCCOC(=O)C#CC(C)(C)O
InChIInChI=1S/C8H12O3/c1-4-11-7(9)5-6-8(2,3)10/h10H,4H2,1-3H3
InChIKeyPZMYUPRWUMOPNX-UHFFFAOYSA-N
XLogP0.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5,5-dimethyl-4-oxohex-2-ynoate
CID 71445796
4-ethoxy-4-oxobut-2-ynoate
CID 71360575
ethyl 5,5,5-trifluoropent-2-ynoate
CID 130116152
4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate
CID 132916282
ethyl prop-2-ynoate
CID 12182
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate
CID 146002754
ethyl (E)-4-hydroxy-5-methyl-6-phenyl-4-[(E)-1-phenylprop-1-en-2-yl]hex-5-en-2-ynoate
CID 50942061
ethyl 4-[2-[2-[2-(4-ethoxy-4-oxobut-2-ynoxy)ethoxy]ethoxy]ethoxy]but-2-ynoate
CID 59918021
ethyl (2S)-2-fluoro-3-hydroxy-3-methylbutanoate
CID 124511842
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276
ethyl (Z)-6-oxohex-4-en-2-ynoate
CID 131242844
ethyl 4-formyloxybut-2-ynoate
CID 134897600

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-methylpent-2-ynoate?
The IUPAC name of ethyl 4-hydroxy-4-methylpent-2-ynoate (CID 11228926) is ethyl 4-hydroxy-4-methylpent-2-ynoate.
What is the SMILES notation for ethyl 4-hydroxy-4-methylpent-2-ynoate?
The canonical SMILES for ethyl 4-hydroxy-4-methylpent-2-ynoate is CCOC(=O)C#CC(C)(C)O.
What is the InChIKey of ethyl 4-hydroxy-4-methylpent-2-ynoate?
The InChIKey is PZMYUPRWUMOPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-11-7(9)5-6-8(2,3)10/h10H,4H2,1-3H3.
What are the key properties of ethyl 4-hydroxy-4-methylpent-2-ynoate?
ethyl 4-hydroxy-4-methylpent-2-ynoate has a molecular weight of 156.18 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-methylpent-2-ynoate is sourced from PubChem (CID 11228926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).