methyl 5,5-dimethyl-8-methylidene-4,9-dioxodecanoate

C14H22O4 — CID 575301

IUPACmethyl 5,5-dimethyl-8-methylidene-4,9-dioxodecanoate
SMILESC=C(CCC(C)(C)C(=O)CCC(=O)OC)C(C)=O
InChIInChI=1S/C14H22O4/c1-10(11(2)15)8-9-14(3,4)12(16)6-7-13(17)18-5/h1,6-9H2,2-5H3
InChIKeySMYZUVCCZUGCBR-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.46
Rot. Bonds8

About methyl 5,5-dimethyl-8-methylidene-4,9-dioxodecanoate

methyl 5,5-dimethyl-8-methylidene-4,9-dioxodecanoate (PubChem CID 575301) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 5,5-dimethyl-8-methylidene-4,9-dioxodecanoate.

Molecular Properties

Compound Namemethyl 5,5-dimethyl-8-methylidene-4,9-dioxodecanoate
PubChem CID575301
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl 5,5-dimethyl-8-methylidene-4,9-dioxodecanoate
SMILESC=C(CCC(C)(C)C(=O)CCC(=O)OC)C(C)=O
InChIInChI=1S/C14H22O4/c1-10(11(2)15)8-9-14(3,4)12(16)6-7-13(17)18-5/h1,6-9H2,2-5H3
InChIKeySMYZUVCCZUGCBR-UHFFFAOYSA-N
XLogP2.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 89856492
7-O-ethyl 1-O-methyl 2-(2-methylprop-2-enyl)-4-oxoheptanedioate
CID 11011057
Methyl 6,8,8-trimethyl-2-methylidene-4-oxononanoate
CID 132488332
Ethyl 3,3,6-triacetyl-6-methyl-5-methylidene-7-oxooctanoate
CID 134853355
Ethyl 3,3,6-triacetyl-6-methyl-4-methylidene-7-oxooctanoate
CID 134853356
methyl 2-[(1R)-1,3,3-trimethyl-2-methylidene-6-oxocyclohexyl]acetate
CID 11447431
3-(2-Methylprop-2-enyl)-oxacycloundecane-2,5-dione
CID 85754914
Methyl 3,7-dimethyl-4-oxooct-7-enoate
CID 19956635
2-Carbomethoxymethyl-2-ethyl-5-(1-methylethenyl)-cyclohexanone
CID 20242797
Dimethyl 2,2,4,4-tetramethyl-6-methylideneheptanedioate
CID 20704205
Methyl 1-(5-methyl-2-oxohex-5-en-3-yl)cyclohexane-1-carboxylate
CID 23396876
methyl (2S)-2-tert-butyl-4-oxodec-9-enoate
CID 58128109

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dimethyl-8-methylidene-4,9-dioxodecanoate?
The IUPAC name of methyl 5,5-dimethyl-8-methylidene-4,9-dioxodecanoate (CID 575301) is methyl 5,5-dimethyl-8-methylidene-4,9-dioxodecanoate.
What is the SMILES notation for methyl 5,5-dimethyl-8-methylidene-4,9-dioxodecanoate?
The canonical SMILES for methyl 5,5-dimethyl-8-methylidene-4,9-dioxodecanoate is C=C(CCC(C)(C)C(=O)CCC(=O)OC)C(C)=O.
What is the InChIKey of methyl 5,5-dimethyl-8-methylidene-4,9-dioxodecanoate?
The InChIKey is SMYZUVCCZUGCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-10(11(2)15)8-9-14(3,4)12(16)6-7-13(17)18-5/h1,6-9H2,2-5H3.
What are the key properties of methyl 5,5-dimethyl-8-methylidene-4,9-dioxodecanoate?
methyl 5,5-dimethyl-8-methylidene-4,9-dioxodecanoate has a molecular weight of 254.33 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dimethyl-8-methylidene-4,9-dioxodecanoate is sourced from PubChem (CID 575301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).