methyl 8-cyano-5-methyl-4-oxooctanoate

C11H17NO3 — CID 10420679

IUPACmethyl 8-cyano-5-methyl-4-oxooctanoate
SMILESCOC(=O)CCC(=O)C(C)CCCC#N
InChIInChI=1S/C11H17NO3/c1-9(5-3-4-8-12)10(13)6-7-11(14)15-2/h9H,3-7H2,1-2H3
InChIKeyXGUCNVVDGCZASW-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.84
Rot. Bonds7

About methyl 8-cyano-5-methyl-4-oxooctanoate

methyl 8-cyano-5-methyl-4-oxooctanoate (PubChem CID 10420679) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl 8-cyano-5-methyl-4-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-cyano-5-methyl-4-oxooctanoate
PubChem CID10420679
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl 8-cyano-5-methyl-4-oxooctanoate
SMILESCOC(=O)CCC(=O)C(C)CCCC#N
InChIInChI=1S/C11H17NO3/c1-9(5-3-4-8-12)10(13)6-7-11(14)15-2/h9H,3-7H2,1-2H3
InChIKeyXGUCNVVDGCZASW-UHFFFAOYSA-N
XLogP1.84
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-cyano-5-methyl-4-oxooctanoate?
The IUPAC name of methyl 8-cyano-5-methyl-4-oxooctanoate (CID 10420679) is methyl 8-cyano-5-methyl-4-oxooctanoate.
What is the SMILES notation for methyl 8-cyano-5-methyl-4-oxooctanoate?
The canonical SMILES for methyl 8-cyano-5-methyl-4-oxooctanoate is COC(=O)CCC(=O)C(C)CCCC#N.
What is the InChIKey of methyl 8-cyano-5-methyl-4-oxooctanoate?
The InChIKey is XGUCNVVDGCZASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-9(5-3-4-8-12)10(13)6-7-11(14)15-2/h9H,3-7H2,1-2H3.
What are the key properties of methyl 8-cyano-5-methyl-4-oxooctanoate?
methyl 8-cyano-5-methyl-4-oxooctanoate has a molecular weight of 211.26 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-cyano-5-methyl-4-oxooctanoate is sourced from PubChem (CID 10420679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).