octyl 6-(dihexylamino)-6-oxohexanoate

C26H51NO3 — CID 91705300

IUPACoctyl 6-(dihexylamino)-6-oxohexanoate
SMILESCCCCCCCCOC(=O)CCCCC(=O)N(CCCCCC)CCCCCC
InChIInChI=1S/C26H51NO3/c1-4-7-10-13-14-19-24-30-26(29)21-16-15-20-25(28)27(22-17-11-8-5-2)23-18-12-9-6-3/h4-24H2,1-3H3
InChIKeyKLMCUTRZTKKODH-UHFFFAOYSA-N
MW425.70 g/mol
LogP7.44
Rot. Bonds22

About octyl 6-(dihexylamino)-6-oxohexanoate

octyl 6-(dihexylamino)-6-oxohexanoate (PubChem CID 91705300) has the molecular formula C26H51NO3 and a molecular weight of 425.70 g/mol. Its IUPAC name is octyl 6-(dihexylamino)-6-oxohexanoate.

Molecular Properties

Compound Nameoctyl 6-(dihexylamino)-6-oxohexanoate
PubChem CID91705300
Molecular FormulaC26H51NO3
Molecular Weight425.70 g/mol
Exact Mass425.39
IUPAC Nameoctyl 6-(dihexylamino)-6-oxohexanoate
SMILESCCCCCCCCOC(=O)CCCCC(=O)N(CCCCCC)CCCCCC
InChIInChI=1S/C26H51NO3/c1-4-7-10-13-14-19-24-30-26(29)21-16-15-20-25(28)27(22-17-11-8-5-2)23-18-12-9-6-3/h4-24H2,1-3H3
InChIKeyKLMCUTRZTKKODH-UHFFFAOYSA-N
XLogP7.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.70
LogP ≤ 57.44
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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Frequently Asked Questions

What is the IUPAC name of octyl 6-(dihexylamino)-6-oxohexanoate?
The IUPAC name of octyl 6-(dihexylamino)-6-oxohexanoate (CID 91705300) is octyl 6-(dihexylamino)-6-oxohexanoate.
What is the SMILES notation for octyl 6-(dihexylamino)-6-oxohexanoate?
The canonical SMILES for octyl 6-(dihexylamino)-6-oxohexanoate is CCCCCCCCOC(=O)CCCCC(=O)N(CCCCCC)CCCCCC.
What is the InChIKey of octyl 6-(dihexylamino)-6-oxohexanoate?
The InChIKey is KLMCUTRZTKKODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO3/c1-4-7-10-13-14-19-24-30-26(29)21-16-15-20-25(28)27(22-17-11-8-5-2)23-18-12-9-6-3/h4-24H2,1-3H3.
What are the key properties of octyl 6-(dihexylamino)-6-oxohexanoate?
octyl 6-(dihexylamino)-6-oxohexanoate has a molecular weight of 425.70 g/mol, XLogP of 7.44, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 6-(dihexylamino)-6-oxohexanoate is sourced from PubChem (CID 91705300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).