methyl 8-oxooctanoate

C9H16O3 — CID 535040

IUPACmethyl 8-oxooctanoate
SMILESCOC(=O)CCCCCCC=O
InChIInChI=1S/C9H16O3/c1-12-9(11)7-5-3-2-4-6-8-10/h8H,2-7H2,1H3
InChIKeyHVAXGLYKECRETN-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.70
Rot. Bonds7

About methyl 8-oxooctanoate

methyl 8-oxooctanoate (PubChem CID 535040) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl 8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-oxooctanoate
PubChem CID535040
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl 8-oxooctanoate
SMILESCOC(=O)CCCCCCC=O
InChIInChI=1S/C9H16O3/c1-12-9(11)7-5-3-2-4-6-8-10/h8H,2-7H2,1H3
InChIKeyHVAXGLYKECRETN-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-oxooctanoate?
The IUPAC name of methyl 8-oxooctanoate (CID 535040) is methyl 8-oxooctanoate.
What is the SMILES notation for methyl 8-oxooctanoate?
The canonical SMILES for methyl 8-oxooctanoate is COC(=O)CCCCCCC=O.
What is the InChIKey of methyl 8-oxooctanoate?
The InChIKey is HVAXGLYKECRETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-12-9(11)7-5-3-2-4-6-8-10/h8H,2-7H2,1H3.
What are the key properties of methyl 8-oxooctanoate?
methyl 8-oxooctanoate has a molecular weight of 172.22 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-oxooctanoate is sourced from PubChem (CID 535040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).