ethyl 2-(1-hydroxy-3-oxobutoxy)acetate

C8H14O5 — CID 88524718

IUPACethyl 2-(1-hydroxy-3-oxobutoxy)acetate
SMILESCCOC(=O)COC(O)CC(C)=O
InChIInChI=1S/C8H14O5/c1-3-12-8(11)5-13-7(10)4-6(2)9/h7,10H,3-5H2,1-2H3
InChIKeyVGVBMBAZDQPWDM-UHFFFAOYSA-N
MW190.19 g/mol
LogP-0.14
Rot. Bonds6

About ethyl 2-(1-hydroxy-3-oxobutoxy)acetate

ethyl 2-(1-hydroxy-3-oxobutoxy)acetate (PubChem CID 88524718) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is ethyl 2-(1-hydroxy-3-oxobutoxy)acetate.

Molecular Properties

Compound Nameethyl 2-(1-hydroxy-3-oxobutoxy)acetate
PubChem CID88524718
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Nameethyl 2-(1-hydroxy-3-oxobutoxy)acetate
SMILESCCOC(=O)COC(O)CC(C)=O
InChIInChI=1S/C8H14O5/c1-3-12-8(11)5-13-7(10)4-6(2)9/h7,10H,3-5H2,1-2H3
InChIKeyVGVBMBAZDQPWDM-UHFFFAOYSA-N
XLogP-0.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-propan-2-yloxyacetate
CID 537908
(2-ethoxy-2-oxoethyl) propanoate
CID 13301802
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
ethyl 2-[(2S)-1-aminopropan-2-yl]oxyacetate;hydrochloride
CID 86621907
bis(butan-2-one);ethyl acetate
CID 162133586
ethyl 2-[1-(1-hydroxypentoxy)ethoxy]acetate
CID 156632731
ethyl 3-oxobutanoate;molecular nitrogen
CID 174817830
methyl (2S)-2-acetyloxy-2-(2-ethoxy-2-oxoethoxy)acetate
CID 101037713
ethyl 3-oxobutanoate;bis(propan-2-ol);titanium
CID 175003512
[(2R)-4-ethoxy-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 26730
bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium
CID 173023205
ethyl 2-(2,3-dihydroxypropoxy)acetate
CID 57225948

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-hydroxy-3-oxobutoxy)acetate?
The IUPAC name of ethyl 2-(1-hydroxy-3-oxobutoxy)acetate (CID 88524718) is ethyl 2-(1-hydroxy-3-oxobutoxy)acetate.
What is the SMILES notation for ethyl 2-(1-hydroxy-3-oxobutoxy)acetate?
The canonical SMILES for ethyl 2-(1-hydroxy-3-oxobutoxy)acetate is CCOC(=O)COC(O)CC(C)=O.
What is the InChIKey of ethyl 2-(1-hydroxy-3-oxobutoxy)acetate?
The InChIKey is VGVBMBAZDQPWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5/c1-3-12-8(11)5-13-7(10)4-6(2)9/h7,10H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(1-hydroxy-3-oxobutoxy)acetate?
ethyl 2-(1-hydroxy-3-oxobutoxy)acetate has a molecular weight of 190.19 g/mol, XLogP of -0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-hydroxy-3-oxobutoxy)acetate is sourced from PubChem (CID 88524718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).