propyl 6-(diheptylamino)-6-oxohexanoate

C23H45NO3 — CID 91713245

IUPACpropyl 6-(diheptylamino)-6-oxohexanoate
SMILESCCCCCCCN(CCCCCCC)C(=O)CCCCC(=O)OCCC
InChIInChI=1S/C23H45NO3/c1-4-7-9-11-15-19-24(20-16-12-10-8-5-2)22(25)17-13-14-18-23(26)27-21-6-3/h4-21H2,1-3H3
InChIKeyDBVLOFVBIJFJAV-UHFFFAOYSA-N
MW383.62 g/mol
LogP6.27
Rot. Bonds19

About propyl 6-(diheptylamino)-6-oxohexanoate

propyl 6-(diheptylamino)-6-oxohexanoate (PubChem CID 91713245) has the molecular formula C23H45NO3 and a molecular weight of 383.62 g/mol. Its IUPAC name is propyl 6-(diheptylamino)-6-oxohexanoate.

Molecular Properties

Compound Namepropyl 6-(diheptylamino)-6-oxohexanoate
PubChem CID91713245
Molecular FormulaC23H45NO3
Molecular Weight383.62 g/mol
Exact Mass383.34
IUPAC Namepropyl 6-(diheptylamino)-6-oxohexanoate
SMILESCCCCCCCN(CCCCCCC)C(=O)CCCCC(=O)OCCC
InChIInChI=1S/C23H45NO3/c1-4-7-9-11-15-19-24(20-16-12-10-8-5-2)22(25)17-13-14-18-23(26)27-21-6-3/h4-21H2,1-3H3
InChIKeyDBVLOFVBIJFJAV-UHFFFAOYSA-N
XLogP6.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 56.27
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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Related Compounds

propyl 4-[di(nonyl)amino]-4-oxobutanoate
CID 91703014
nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-ethylamino]octanoate
CID 170369434
propyl 6-(diethylamino)-6-oxohexanoate
CID 123558597
propyl docosanoate
CID 3015299
N,N-di(nonyl)octanamide
CID 533141
N,N-dioctyltetradecanamide
CID 169083302
N,N,N',N'-tetraoctylhexanediamide
CID 18938545
2-methylpropyl 6-(dihexylamino)-6-oxohexanoate
CID 91705306
N-butyl-N-octyldecanamide
CID 18913402
N',N'-dioctylhexanediamide
CID 53437404
1-O-propyl 10-O-tetradecyl decanedioate
CID 91736271
4-oxo-4-[2-[2-[tetradecanoyl(tetradecyl)amino]ethoxy]ethoxy]butanoic acid
CID 170390222

Frequently Asked Questions

What is the IUPAC name of propyl 6-(diheptylamino)-6-oxohexanoate?
The IUPAC name of propyl 6-(diheptylamino)-6-oxohexanoate (CID 91713245) is propyl 6-(diheptylamino)-6-oxohexanoate.
What is the SMILES notation for propyl 6-(diheptylamino)-6-oxohexanoate?
The canonical SMILES for propyl 6-(diheptylamino)-6-oxohexanoate is CCCCCCCN(CCCCCCC)C(=O)CCCCC(=O)OCCC.
What is the InChIKey of propyl 6-(diheptylamino)-6-oxohexanoate?
The InChIKey is DBVLOFVBIJFJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO3/c1-4-7-9-11-15-19-24(20-16-12-10-8-5-2)22(25)17-13-14-18-23(26)27-21-6-3/h4-21H2,1-3H3.
What are the key properties of propyl 6-(diheptylamino)-6-oxohexanoate?
propyl 6-(diheptylamino)-6-oxohexanoate has a molecular weight of 383.62 g/mol, XLogP of 6.27, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6-(diheptylamino)-6-oxohexanoate is sourced from PubChem (CID 91713245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).