methyl 2-acetyl-3-oxooctanoate

C11H18O4 — CID 10976817

IUPACmethyl 2-acetyl-3-oxooctanoate
SMILESCCCCCC(=O)C(C(C)=O)C(=O)OC
InChIInChI=1S/C11H18O4/c1-4-5-6-7-9(13)10(8(2)12)11(14)15-3/h10H,4-7H2,1-3H3
InChIKeyNNCFKVNXRVEJLL-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.51
Rot. Bonds7

About methyl 2-acetyl-3-oxooctanoate

methyl 2-acetyl-3-oxooctanoate (PubChem CID 10976817) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl 2-acetyl-3-oxooctanoate.

Molecular Properties

Compound Namemethyl 2-acetyl-3-oxooctanoate
PubChem CID10976817
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl 2-acetyl-3-oxooctanoate
SMILESCCCCCC(=O)C(C(C)=O)C(=O)OC
InChIInChI=1S/C11H18O4/c1-4-5-6-7-9(13)10(8(2)12)11(14)15-3/h10H,4-7H2,1-3H3
InChIKeyNNCFKVNXRVEJLL-UHFFFAOYSA-N
XLogP1.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-acetyl-3-oxopentanedioate
CID 14878936
diethyl 2-hexanoylpropanedioate
CID 11065103
methyl 2-methyl-3-oxododecanoate
CID 86063741
methyl 2-fluoro-3-oxododecanoate
CID 141197568
alumane;methyl 2-butanoyl-3-oxohexanoate
CID 173089546
methyl 2-(hexadecanoylamino)-3-oxohexadecanoate
CID 102380444
(9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione
CID 87720079
ethyl 2-acetyl-3-oxohexanoate;titanium
CID 174604915
dimethyl 2-dodecanoylbutanedioate
CID 154261053
methyl (2S)-2,6-diamino-7-oxoicosanoate
CID 163979090
4-methoxycarbonyl-5-oxodecanoic acid
CID 162718836
dimethyl (2R)-2-tetradecanoylbutanedioate
CID 125469743

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-3-oxooctanoate?
The IUPAC name of methyl 2-acetyl-3-oxooctanoate (CID 10976817) is methyl 2-acetyl-3-oxooctanoate.
What is the SMILES notation for methyl 2-acetyl-3-oxooctanoate?
The canonical SMILES for methyl 2-acetyl-3-oxooctanoate is CCCCCC(=O)C(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetyl-3-oxooctanoate?
The InChIKey is NNCFKVNXRVEJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-5-6-7-9(13)10(8(2)12)11(14)15-3/h10H,4-7H2,1-3H3.
What are the key properties of methyl 2-acetyl-3-oxooctanoate?
methyl 2-acetyl-3-oxooctanoate has a molecular weight of 214.26 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-3-oxooctanoate is sourced from PubChem (CID 10976817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).