8-hydroperoxy-7-methyl-8-oxooctanoic acid

C9H16O5 — CID 87972383

IUPAC8-hydroperoxy-7-methyl-8-oxooctanoic acid
SMILESCC(CCCCCC(=O)O)C(=O)OO
InChIInChI=1S/C9H16O5/c1-7(9(12)14-13)5-3-2-4-6-8(10)11/h7,13H,2-6H2,1H3,(H,10,11)
InChIKeySNXNZPHJIGNSTP-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.67
Rot. Bonds7

About 8-hydroperoxy-7-methyl-8-oxooctanoic acid

8-hydroperoxy-7-methyl-8-oxooctanoic acid (PubChem CID 87972383) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 8-hydroperoxy-7-methyl-8-oxooctanoic acid.

Molecular Properties

Compound Name8-hydroperoxy-7-methyl-8-oxooctanoic acid
PubChem CID87972383
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name8-hydroperoxy-7-methyl-8-oxooctanoic acid
SMILESCC(CCCCCC(=O)O)C(=O)OO
InChIInChI=1S/C9H16O5/c1-7(9(12)14-13)5-3-2-4-6-8(10)11/h7,13H,2-6H2,1H3,(H,10,11)
InChIKeySNXNZPHJIGNSTP-UHFFFAOYSA-N
XLogP1.67
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

19-methoxy-18-methyl-19-oxononadecanoic acid
CID 89462442
2-methylhenicosanedioic acid
CID 21286141
10-aminoundecanoic acid
CID 3771397
14-aminopentadecanoic acid
CID 87306551
6-methyl-7-oxooctanoic acid
CID 71756573
19-methylheptatriacontanedioic acid
CID 141009772
16-methylheptadecanoic acid
CID 87200881
methoxymethane;16-methylheptadecanoic acid
CID 175921970
(6S)-6-aminoheptanoic acid
CID 54134193
azane;16-methylheptadecanoic acid
CID 161380406
8-methylnonanoic acid;zinc
CID 175431403
20-hydroxyhenicosanoic acid
CID 19591814

Frequently Asked Questions

What is the IUPAC name of 8-hydroperoxy-7-methyl-8-oxooctanoic acid?
The IUPAC name of 8-hydroperoxy-7-methyl-8-oxooctanoic acid (CID 87972383) is 8-hydroperoxy-7-methyl-8-oxooctanoic acid.
What is the SMILES notation for 8-hydroperoxy-7-methyl-8-oxooctanoic acid?
The canonical SMILES for 8-hydroperoxy-7-methyl-8-oxooctanoic acid is CC(CCCCCC(=O)O)C(=O)OO.
What is the InChIKey of 8-hydroperoxy-7-methyl-8-oxooctanoic acid?
The InChIKey is SNXNZPHJIGNSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-7(9(12)14-13)5-3-2-4-6-8(10)11/h7,13H,2-6H2,1H3,(H,10,11).
What are the key properties of 8-hydroperoxy-7-methyl-8-oxooctanoic acid?
8-hydroperoxy-7-methyl-8-oxooctanoic acid has a molecular weight of 204.22 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroperoxy-7-methyl-8-oxooctanoic acid is sourced from PubChem (CID 87972383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).