heptyl 6-(dihexylamino)-6-oxohexanoate

C25H49NO3 — CID 91705299

IUPACheptyl 6-(dihexylamino)-6-oxohexanoate
SMILESCCCCCCCOC(=O)CCCCC(=O)N(CCCCCC)CCCCCC
InChIInChI=1S/C25H49NO3/c1-4-7-10-13-18-23-29-25(28)20-15-14-19-24(27)26(21-16-11-8-5-2)22-17-12-9-6-3/h4-23H2,1-3H3
InChIKeyZUPJQCUEJJCHJX-UHFFFAOYSA-N
MW411.67 g/mol
LogP7.05
Rot. Bonds21

About heptyl 6-(dihexylamino)-6-oxohexanoate

heptyl 6-(dihexylamino)-6-oxohexanoate (PubChem CID 91705299) has the molecular formula C25H49NO3 and a molecular weight of 411.67 g/mol. Its IUPAC name is heptyl 6-(dihexylamino)-6-oxohexanoate.

Molecular Properties

Compound Nameheptyl 6-(dihexylamino)-6-oxohexanoate
PubChem CID91705299
Molecular FormulaC25H49NO3
Molecular Weight411.67 g/mol
Exact Mass411.37
IUPAC Nameheptyl 6-(dihexylamino)-6-oxohexanoate
SMILESCCCCCCCOC(=O)CCCCC(=O)N(CCCCCC)CCCCCC
InChIInChI=1S/C25H49NO3/c1-4-7-10-13-18-23-29-25(28)20-15-14-19-24(27)26(21-16-11-8-5-2)22-17-12-9-6-3/h4-23H2,1-3H3
InChIKeyZUPJQCUEJJCHJX-UHFFFAOYSA-N
XLogP7.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
LogP ≤ 57.05
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 heptyl 6-(dihexylamino)-6-oxohexanoate?
The IUPAC name of heptyl 6-(dihexylamino)-6-oxohexanoate (CID 91705299) is heptyl 6-(dihexylamino)-6-oxohexanoate.
What is the SMILES notation for heptyl 6-(dihexylamino)-6-oxohexanoate?
The canonical SMILES for heptyl 6-(dihexylamino)-6-oxohexanoate is CCCCCCCOC(=O)CCCCC(=O)N(CCCCCC)CCCCCC.
What is the InChIKey of heptyl 6-(dihexylamino)-6-oxohexanoate?
The InChIKey is ZUPJQCUEJJCHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO3/c1-4-7-10-13-18-23-29-25(28)20-15-14-19-24(27)26(21-16-11-8-5-2)22-17-12-9-6-3/h4-23H2,1-3H3.
What are the key properties of heptyl 6-(dihexylamino)-6-oxohexanoate?
heptyl 6-(dihexylamino)-6-oxohexanoate has a molecular weight of 411.67 g/mol, XLogP of 7.05, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 6-(dihexylamino)-6-oxohexanoate is sourced from PubChem (CID 91705299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).