methyl 2-ethyl-3-oxopentanoate;3-oxopentanoic acid

C13H22O6 — CID 174906211

IUPACmethyl 2-ethyl-3-oxopentanoate;3-oxopentanoic acid
SMILESCCC(=O)C(CC)C(=O)OC.CCC(=O)CC(=O)O
InChIInChI=1S/C8H14O3.C5H8O3/c1-4-6(7(9)5-2)8(10)11-3;1-2-4(6)3-5(7)8/h6H,4-5H2,1-3H3;2-3H2,1H3,(H,7,8)
InChIKeyMVNCPGPWLMPJGN-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.60
Rot. Bonds7

About methyl 2-ethyl-3-oxopentanoate;3-oxopentanoic acid

methyl 2-ethyl-3-oxopentanoate;3-oxopentanoic acid (PubChem CID 174906211) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is methyl 2-ethyl-3-oxopentanoate;3-oxopentanoic acid.

Molecular Properties

Compound Namemethyl 2-ethyl-3-oxopentanoate;3-oxopentanoic acid
PubChem CID174906211
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Namemethyl 2-ethyl-3-oxopentanoate;3-oxopentanoic acid
SMILESCCC(=O)C(CC)C(=O)OC.CCC(=O)CC(=O)O
InChIInChI=1S/C8H14O3.C5H8O3/c1-4-6(7(9)5-2)8(10)11-3;1-2-4(6)3-5(7)8/h6H,4-5H2,1-3H3;2-3H2,1H3,(H,7,8)
InChIKeyMVNCPGPWLMPJGN-UHFFFAOYSA-N
XLogP1.60
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,5,7-trioxononanoic acid
CID 71399755
methyl 5-cyclopropyl-4-oxo-2-propanoylpentanoate
CID 165483542
dimethyl 2-(3-oxopentyl)propanedioate
CID 13315609
methyl 2-ethyl-4-methylsulfonyl-3-oxobutanoate
CID 114998881
1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
methyl 5,5,5-trifluoro-4-oxo-2-propanoylpentanoate
CID 165483540
1-O-ethoxycarbonyl 3-O-methyl 2-ethylpropanedioate
CID 174658003
(1-methoxy-1,3-dioxopentan-2-yl)azanium
CID 167407438
methyl 4-oxo-3-propanoylhexanoate
CID 50987809
2-methoxycarbonylbutanoyl(methylidene)oxidanium
CID 140666434
tris(2-ethyl-3-oxopentanoate);iron(3+)
CID 158768715
dimethyl (Z)-2-ethyl-3-hydroxy-5-oxohept-3-enedioate
CID 54771871

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-3-oxopentanoate;3-oxopentanoic acid?
The IUPAC name of methyl 2-ethyl-3-oxopentanoate;3-oxopentanoic acid (CID 174906211) is methyl 2-ethyl-3-oxopentanoate;3-oxopentanoic acid.
What is the SMILES notation for methyl 2-ethyl-3-oxopentanoate;3-oxopentanoic acid?
The canonical SMILES for methyl 2-ethyl-3-oxopentanoate;3-oxopentanoic acid is CCC(=O)C(CC)C(=O)OC.CCC(=O)CC(=O)O.
What is the InChIKey of methyl 2-ethyl-3-oxopentanoate;3-oxopentanoic acid?
The InChIKey is MVNCPGPWLMPJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3.C5H8O3/c1-4-6(7(9)5-2)8(10)11-3;1-2-4(6)3-5(7)8/h6H,4-5H2,1-3H3;2-3H2,1H3,(H,7,8).
What are the key properties of methyl 2-ethyl-3-oxopentanoate;3-oxopentanoic acid?
methyl 2-ethyl-3-oxopentanoate;3-oxopentanoic acid has a molecular weight of 274.31 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-3-oxopentanoate;3-oxopentanoic acid is sourced from PubChem (CID 174906211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).