ethyl 5,5-dimethyl-4-oxohex-2-ynoate

C10H14O3 — CID 71445796

IUPACethyl 5,5-dimethyl-4-oxohex-2-ynoate
SMILESCCOC(=O)C#CC(=O)C(C)(C)C
InChIInChI=1S/C10H14O3/c1-5-13-9(12)7-6-8(11)10(2,3)4/h5H2,1-4H3
InChIKeyRWYFALBMRHCXSA-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.17
Rot. Bonds1

About ethyl 5,5-dimethyl-4-oxohex-2-ynoate

ethyl 5,5-dimethyl-4-oxohex-2-ynoate (PubChem CID 71445796) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-4-oxohex-2-ynoate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-4-oxohex-2-ynoate
PubChem CID71445796
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameethyl 5,5-dimethyl-4-oxohex-2-ynoate
SMILESCCOC(=O)C#CC(=O)C(C)(C)C
InChIInChI=1S/C10H14O3/c1-5-13-9(12)7-6-8(11)10(2,3)4/h5H2,1-4H3
InChIKeyRWYFALBMRHCXSA-UHFFFAOYSA-N
XLogP1.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 5,5-dimethyl-4-oxohex-2-ynoate 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 4-hydroxy-4-methylpent-2-ynoate
CID 11228926
methyl 5,5-dimethyl-4-oxohex-2-ynoate
CID 12951414
4-ethoxy-4-oxobut-2-ynoate
CID 71360575
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
1-O-ethyl 4-O-(2-piperidin-4-ylpropan-2-yl) but-2-ynedioate
CID 170254914
ethyl 5,5,5-trifluoropent-2-ynoate
CID 130116152
ethyl 4-[2-[2-[2-(4-ethoxy-4-oxobut-2-ynoxy)ethoxy]ethoxy]ethoxy]but-2-ynoate
CID 59918021
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
2,2-dimethyloct-4-yn-3-one
CID 14044073
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate
CID 146002754
ethyl prop-2-ynoate;propanoic acid
CID 175189820

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dimethyl-4-oxohex-2-ynoate?
The IUPAC name of ethyl 5,5-dimethyl-4-oxohex-2-ynoate (CID 71445796) is ethyl 5,5-dimethyl-4-oxohex-2-ynoate.
What is the SMILES notation for ethyl 5,5-dimethyl-4-oxohex-2-ynoate?
The canonical SMILES for ethyl 5,5-dimethyl-4-oxohex-2-ynoate is CCOC(=O)C#CC(=O)C(C)(C)C.
What is the InChIKey of ethyl 5,5-dimethyl-4-oxohex-2-ynoate?
The InChIKey is RWYFALBMRHCXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-5-13-9(12)7-6-8(11)10(2,3)4/h5H2,1-4H3.
What are the key properties of ethyl 5,5-dimethyl-4-oxohex-2-ynoate?
ethyl 5,5-dimethyl-4-oxohex-2-ynoate has a molecular weight of 182.22 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dimethyl-4-oxohex-2-ynoate is sourced from PubChem (CID 71445796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).