6-cyano-8-hydroperoxy-2,6-dimethyl-4-propanoyloctanoic acid

C14H23NO5 — CID 58599944

IUPAC6-cyano-8-hydroperoxy-2,6-dimethyl-4-propanoyloctanoic acid
SMILESCCC(=O)C(CC(C)C(=O)O)CC(C)(C#N)CCOO
InChIInChI=1S/C14H23NO5/c1-4-12(16)11(7-10(2)13(17)18)8-14(3,9-15)5-6-20-19/h10-11,19H,4-8H2,1-3H3,(H,17,18)
InChIKeyMVTAFUXDHNIZFV-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.49
Rot. Bonds10

About 6-cyano-8-hydroperoxy-2,6-dimethyl-4-propanoyloctanoic acid

6-cyano-8-hydroperoxy-2,6-dimethyl-4-propanoyloctanoic acid (PubChem CID 58599944) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 6-cyano-8-hydroperoxy-2,6-dimethyl-4-propanoyloctanoic acid.

Molecular Properties

Compound Name6-cyano-8-hydroperoxy-2,6-dimethyl-4-propanoyloctanoic acid
PubChem CID58599944
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name6-cyano-8-hydroperoxy-2,6-dimethyl-4-propanoyloctanoic acid
SMILESCCC(=O)C(CC(C)C(=O)O)CC(C)(C#N)CCOO
InChIInChI=1S/C14H23NO5/c1-4-12(16)11(7-10(2)13(17)18)8-14(3,9-15)5-6-20-19/h10-11,19H,4-8H2,1-3H3,(H,17,18)
InChIKeyMVTAFUXDHNIZFV-UHFFFAOYSA-N
XLogP2.49
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-8-hydroperoxy-2,6-dimethyl-4-propanoyloctanoic acid?
The IUPAC name of 6-cyano-8-hydroperoxy-2,6-dimethyl-4-propanoyloctanoic acid (CID 58599944) is 6-cyano-8-hydroperoxy-2,6-dimethyl-4-propanoyloctanoic acid.
What is the SMILES notation for 6-cyano-8-hydroperoxy-2,6-dimethyl-4-propanoyloctanoic acid?
The canonical SMILES for 6-cyano-8-hydroperoxy-2,6-dimethyl-4-propanoyloctanoic acid is CCC(=O)C(CC(C)C(=O)O)CC(C)(C#N)CCOO.
What is the InChIKey of 6-cyano-8-hydroperoxy-2,6-dimethyl-4-propanoyloctanoic acid?
The InChIKey is MVTAFUXDHNIZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-4-12(16)11(7-10(2)13(17)18)8-14(3,9-15)5-6-20-19/h10-11,19H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 6-cyano-8-hydroperoxy-2,6-dimethyl-4-propanoyloctanoic acid?
6-cyano-8-hydroperoxy-2,6-dimethyl-4-propanoyloctanoic acid has a molecular weight of 285.34 g/mol, XLogP of 2.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-8-hydroperoxy-2,6-dimethyl-4-propanoyloctanoic acid is sourced from PubChem (CID 58599944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).