6-methyl-7-oxooctanoic acid

C9H16O3 — CID 71756573

IUPAC6-methyl-7-oxooctanoic acid
SMILESCC(=O)C(C)CCCCC(=O)O
InChIInChI=1S/C9H16O3/c1-7(8(2)10)5-3-4-6-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyWFGUTPGXNJPFOF-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.86
Rot. Bonds6

About 6-methyl-7-oxooctanoic acid

6-methyl-7-oxooctanoic acid (PubChem CID 71756573) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 6-methyl-7-oxooctanoic acid.

Molecular Properties

Compound Name6-methyl-7-oxooctanoic acid
PubChem CID71756573
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name6-methyl-7-oxooctanoic acid
SMILESCC(=O)C(C)CCCCC(=O)O
InChIInChI=1S/C9H16O3/c1-7(8(2)10)5-3-4-6-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyWFGUTPGXNJPFOF-UHFFFAOYSA-N
XLogP1.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylhenicosanedioic acid
CID 21286141
6-bromoheptanoic acid
CID 18767531
15-bromohexadecanoic acid
CID 22242436
3,11-dimethyltridecane-2,5,12-trione
CID 162032629
gadolinium;tris(6-methylheptanoic acid)
CID 176895771
6-methylheptanoic acid;vanadium
CID 174623955
16-methylheptadecanoic acid
CID 87200881
19-methylheptatriacontanedioic acid
CID 141009772
3-methyloctane-2,7-dione
CID 13063377
λ2-plumbane;6-methylheptanoic acid
CID 175289081
(10R,11R)-10,11-dihydroxydodecanoic acid
CID 91394357
8-hydroperoxy-7-methyl-8-oxooctanoic acid
CID 87972383

Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-oxooctanoic acid?
The IUPAC name of 6-methyl-7-oxooctanoic acid (CID 71756573) is 6-methyl-7-oxooctanoic acid.
What is the SMILES notation for 6-methyl-7-oxooctanoic acid?
The canonical SMILES for 6-methyl-7-oxooctanoic acid is CC(=O)C(C)CCCCC(=O)O.
What is the InChIKey of 6-methyl-7-oxooctanoic acid?
The InChIKey is WFGUTPGXNJPFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-7(8(2)10)5-3-4-6-9(11)12/h7H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 6-methyl-7-oxooctanoic acid?
6-methyl-7-oxooctanoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-oxooctanoic acid is sourced from PubChem (CID 71756573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).