6-Methyl-7-oxooctanoic acid

C9H16O3 — CID 71756573

IUPAC6-methyl-7-oxooctanoic acid
SMILESCC(CCCCC(=O)O)C(=O)C
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
LogP1.20
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(CCCCC(=O)O)C(=O)C
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
XLogP1.20
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity163

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phytanic Acid
CID 26840
2-Ethylhexanoic Acid
CID 8697
Pristanic acid
CID 123929
14-Methylpentadecanoic acid
CID 36247
16-Methylheptadecanoic Acid
CID 21859
2-Hexyldecanoic acid
CID 32912
(R)-(-)-2-propyloctanoic acid
CID 208925
Isooctanoic acid
CID 90716
2-Methylheptanoic acid
CID 14475
4-Ethyloctanoic acid
CID 61840
Anteisopentadecanoic Acid
CID 21672
Cyclopentaneacetic acid, 3-oxo-2-pentyl-
CID 107126

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(CCCCC(=O)O)C(=O)C.
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 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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).