methyl 6-methyl-7-oxooctanoate

C10H18O3 — CID 71756279

IUPACmethyl 6-methyl-7-oxooctanoate
SMILESCOC(=O)CCCCC(C)C(C)=O
InChIInChI=1S/C10H18O3/c1-8(9(2)11)6-4-5-7-10(12)13-3/h8H,4-7H2,1-3H3
InChIKeyJHXZNIABSDHLMR-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.94
Rot. Bonds6

About methyl 6-methyl-7-oxooctanoate

methyl 6-methyl-7-oxooctanoate (PubChem CID 71756279) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is methyl 6-methyl-7-oxooctanoate.

Molecular Properties

Compound Namemethyl 6-methyl-7-oxooctanoate
PubChem CID71756279
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namemethyl 6-methyl-7-oxooctanoate
SMILESCOC(=O)CCCCC(C)C(C)=O
InChIInChI=1S/C10H18O3/c1-8(9(2)11)6-4-5-7-10(12)13-3/h8H,4-7H2,1-3H3
InChIKeyJHXZNIABSDHLMR-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-methyl-7-oxooctanoate?
The IUPAC name of methyl 6-methyl-7-oxooctanoate (CID 71756279) is methyl 6-methyl-7-oxooctanoate.
What is the SMILES notation for methyl 6-methyl-7-oxooctanoate?
The canonical SMILES for methyl 6-methyl-7-oxooctanoate is COC(=O)CCCCC(C)C(C)=O.
What is the InChIKey of methyl 6-methyl-7-oxooctanoate?
The InChIKey is JHXZNIABSDHLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-8(9(2)11)6-4-5-7-10(12)13-3/h8H,4-7H2,1-3H3.
What are the key properties of methyl 6-methyl-7-oxooctanoate?
methyl 6-methyl-7-oxooctanoate has a molecular weight of 186.25 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-7-oxooctanoate is sourced from PubChem (CID 71756279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).