methyl 5-(4,4-dimethyl-2,6-dioxocyclohexyl)-5-oxopentanoate

C14H20O5 — CID 6431773

IUPACmethyl 5-(4,4-dimethyl-2,6-dioxocyclohexyl)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C14H20O5/c1-14(2)7-10(16)13(11(17)8-14)9(15)5-4-6-12(18)19-3/h13H,4-8H2,1-3H3
InChIKeyHPNGSLHMOVJDNL-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.47
Rot. Bonds5

About methyl 5-(4,4-dimethyl-2,6-dioxocyclohexyl)-5-oxopentanoate

methyl 5-(4,4-dimethyl-2,6-dioxocyclohexyl)-5-oxopentanoate (PubChem CID 6431773) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 5-(4,4-dimethyl-2,6-dioxocyclohexyl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(4,4-dimethyl-2,6-dioxocyclohexyl)-5-oxopentanoate
PubChem CID6431773
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namemethyl 5-(4,4-dimethyl-2,6-dioxocyclohexyl)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C14H20O5/c1-14(2)7-10(16)13(11(17)8-14)9(15)5-4-6-12(18)19-3/h13H,4-8H2,1-3H3
InChIKeyHPNGSLHMOVJDNL-UHFFFAOYSA-N
XLogP1.47
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione
CID 3760153
cis-methyl (1R,5S)-5-(6-methoxy-6-oxohexanoyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 98185650
3-[[2-(4-methoxy-4-oxobutanoyl)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoate
CID 7306079
sodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate
CID 173414595
methyl 6-[(1S,2S)-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-4,4-dimethyl-6-oxocyclohexyl]-6-oxohexanoate
CID 76763991
dimethyl pentanedioate;hydrochloride
CID 175168861
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
dimethyl hexanedioate;molecular hydrogen
CID 173272620

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4,4-dimethyl-2,6-dioxocyclohexyl)-5-oxopentanoate?
The IUPAC name of methyl 5-(4,4-dimethyl-2,6-dioxocyclohexyl)-5-oxopentanoate (CID 6431773) is methyl 5-(4,4-dimethyl-2,6-dioxocyclohexyl)-5-oxopentanoate.
What is the SMILES notation for methyl 5-(4,4-dimethyl-2,6-dioxocyclohexyl)-5-oxopentanoate?
The canonical SMILES for methyl 5-(4,4-dimethyl-2,6-dioxocyclohexyl)-5-oxopentanoate is COC(=O)CCCC(=O)C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of methyl 5-(4,4-dimethyl-2,6-dioxocyclohexyl)-5-oxopentanoate?
The InChIKey is HPNGSLHMOVJDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-14(2)7-10(16)13(11(17)8-14)9(15)5-4-6-12(18)19-3/h13H,4-8H2,1-3H3.
What are the key properties of methyl 5-(4,4-dimethyl-2,6-dioxocyclohexyl)-5-oxopentanoate?
methyl 5-(4,4-dimethyl-2,6-dioxocyclohexyl)-5-oxopentanoate has a molecular weight of 268.31 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4,4-dimethyl-2,6-dioxocyclohexyl)-5-oxopentanoate is sourced from PubChem (CID 6431773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).