methyl 3-(2-oxoethoxy)pentanoate

C8H14O4 — CID 150906420

IUPACmethyl 3-(2-oxoethoxy)pentanoate
SMILESCCC(CC(=O)OC)OCC=O
InChIInChI=1S/C8H14O4/c1-3-7(12-5-4-9)6-8(10)11-2/h4,7H,3,5-6H2,1-2H3
InChIKeyLBBOVQYPRQULIT-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.54
Rot. Bonds6

About methyl 3-(2-oxoethoxy)pentanoate

methyl 3-(2-oxoethoxy)pentanoate (PubChem CID 150906420) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is methyl 3-(2-oxoethoxy)pentanoate.

Molecular Properties

Compound Namemethyl 3-(2-oxoethoxy)pentanoate
PubChem CID150906420
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Namemethyl 3-(2-oxoethoxy)pentanoate
SMILESCCC(CC(=O)OC)OCC=O
InChIInChI=1S/C8H14O4/c1-3-7(12-5-4-9)6-8(10)11-2/h4,7H,3,5-6H2,1-2H3
InChIKeyLBBOVQYPRQULIT-UHFFFAOYSA-N
XLogP0.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-pentoxypentanedioate
CID 87950297
CID 88705045
CID 88705045
methyl 3,3-dichloropropanoate
CID 522760
trimethyl hexane-1,2,4-tricarboxylate
CID 58784992
methyl 3-hydroxybutanoate;methyl 3-(3-hydroxybutanoyloxy)pentanoate;methyl 3-hydroxypentanoate
CID 160689312
dimethyl 3-ethoxypentanedioate;3-ethoxypentane-1,5-diol;methane
CID 159144629
methyl 2-oxoethyl carbonate
CID 20662885
methyl 3-methyl-6-oxohexanoate
CID 11194469
methyl (4R)-4-formylhexanoate
CID 12728710
methyl 3-methoxy-5-oxohexanoate
CID 166967447
(3R)-3,5-dimethoxy-5-oxopentanoic acid
CID 14895219
methyl 3,5-bis(but-2-en-2-yloxy)-7-oxoheptanoate
CID 57263142

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-oxoethoxy)pentanoate?
The IUPAC name of methyl 3-(2-oxoethoxy)pentanoate (CID 150906420) is methyl 3-(2-oxoethoxy)pentanoate.
What is the SMILES notation for methyl 3-(2-oxoethoxy)pentanoate?
The canonical SMILES for methyl 3-(2-oxoethoxy)pentanoate is CCC(CC(=O)OC)OCC=O.
What is the InChIKey of methyl 3-(2-oxoethoxy)pentanoate?
The InChIKey is LBBOVQYPRQULIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-3-7(12-5-4-9)6-8(10)11-2/h4,7H,3,5-6H2,1-2H3.
What are the key properties of methyl 3-(2-oxoethoxy)pentanoate?
methyl 3-(2-oxoethoxy)pentanoate has a molecular weight of 174.20 g/mol, XLogP of 0.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-oxoethoxy)pentanoate is sourced from PubChem (CID 150906420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).