ethyl 6-methyl-4,5-dioxooctanoate

C11H18O4 — CID 15701293

IUPACethyl 6-methyl-4,5-dioxooctanoate
SMILESCCOC(=O)CCC(=O)C(=O)C(C)CC
InChIInChI=1S/C11H18O4/c1-4-8(3)11(14)9(12)6-7-10(13)15-5-2/h8H,4-7H2,1-3H3
InChIKeyHHLIVJSVJGFORU-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.51
Rot. Bonds7

About ethyl 6-methyl-4,5-dioxooctanoate

ethyl 6-methyl-4,5-dioxooctanoate (PubChem CID 15701293) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl 6-methyl-4,5-dioxooctanoate.

Molecular Properties

Compound Nameethyl 6-methyl-4,5-dioxooctanoate
PubChem CID15701293
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl 6-methyl-4,5-dioxooctanoate
SMILESCCOC(=O)CCC(=O)C(=O)C(C)CC
InChIInChI=1S/C11H18O4/c1-4-8(3)11(14)9(12)6-7-10(13)15-5-2/h8H,4-7H2,1-3H3
InChIKeyHHLIVJSVJGFORU-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': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-methyloctane-4,5-dione
CID 18177714
1-O-ethyl 4-O-(2-methylbutyl) butanedioate
CID 523525
ethyl heptanoate;ethyl 2-methylbutanoate
CID 155167071
1-O-ethyl 4-O-(2-ethylbutyl) butanedioate
CID 91702414
ethyl (4S)-4-methyl-3-oxohexanoate
CID 58970620
diethyl (2S)-2-methylpentanedioate
CID 89120789
ethyl 5-amino-4-oxohexanoate
CID 76602913
4-O-(2,4-dimethylpentan-3-yl) 1-O-ethyl butanedioate
CID 91713409
4-O-ethyl 1-O-methyl butanedioate
CID 522068
ethyl 3-iodopropanoate
CID 10911297
ethane;ethyl 2-methylbutanoate
CID 144747106
ethyl 6-chlorohept-4-enoate
CID 71371400

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4,5-dioxooctanoate?
The IUPAC name of ethyl 6-methyl-4,5-dioxooctanoate (CID 15701293) is ethyl 6-methyl-4,5-dioxooctanoate.
What is the SMILES notation for ethyl 6-methyl-4,5-dioxooctanoate?
The canonical SMILES for ethyl 6-methyl-4,5-dioxooctanoate is CCOC(=O)CCC(=O)C(=O)C(C)CC.
What is the InChIKey of ethyl 6-methyl-4,5-dioxooctanoate?
The InChIKey is HHLIVJSVJGFORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-8(3)11(14)9(12)6-7-10(13)15-5-2/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 6-methyl-4,5-dioxooctanoate?
ethyl 6-methyl-4,5-dioxooctanoate 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 ethyl 6-methyl-4,5-dioxooctanoate is sourced from PubChem (CID 15701293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).