methyl 7-oxooctanoate

C9H16O3 — CID 539108

IUPACmethyl 7-oxooctanoate
SMILESCOC(=O)CCCCCC(C)=O
InChIInChI=1S/C9H16O3/c1-8(10)6-4-3-5-7-9(11)12-2/h3-7H2,1-2H3
InChIKeyNKWMLOXILABMHV-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.70
Rot. Bonds6

About methyl 7-oxooctanoate

methyl 7-oxooctanoate (PubChem CID 539108) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl 7-oxooctanoate.

Molecular Properties

Compound Namemethyl 7-oxooctanoate
PubChem CID539108
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl 7-oxooctanoate
SMILESCOC(=O)CCCCCC(C)=O
InChIInChI=1S/C9H16O3/c1-8(10)6-4-3-5-7-9(11)12-2/h3-7H2,1-2H3
InChIKeyNKWMLOXILABMHV-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl octanoate;octan-2-one
CID 88642743
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
heptan-2-one;methyl hexanoate
CID 154942909
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl hexanedioate;stannane
CID 173290076
dimethyl 9-oxooctadecanedioate
CID 544455
dimethyl hexanedioate;molecular hydrogen
CID 173272620
pentadecane-2,14-dione
CID 10966641
docosane-2,21-dione
CID 537416
methyl 5,5-dimethyl-9-oxodecanoate
CID 549826

Frequently Asked Questions

What is the IUPAC name of methyl 7-oxooctanoate?
The IUPAC name of methyl 7-oxooctanoate (CID 539108) is methyl 7-oxooctanoate.
What is the SMILES notation for methyl 7-oxooctanoate?
The canonical SMILES for methyl 7-oxooctanoate is COC(=O)CCCCCC(C)=O.
What is the InChIKey of methyl 7-oxooctanoate?
The InChIKey is NKWMLOXILABMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-8(10)6-4-3-5-7-9(11)12-2/h3-7H2,1-2H3.
What are the key properties of methyl 7-oxooctanoate?
methyl 7-oxooctanoate has a molecular weight of 172.22 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-oxooctanoate is sourced from PubChem (CID 539108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).