heptyl 1-octanoylpiperidine-4-carboxylate

C21H39NO3 — CID 91736175

IUPACheptyl 1-octanoylpiperidine-4-carboxylate
SMILESCCCCCCCOC(=O)C1CCN(C(=O)CCCCCCC)CC1
InChIInChI=1S/C21H39NO3/c1-3-5-7-9-11-13-20(23)22-16-14-19(15-17-22)21(24)25-18-12-10-8-6-4-2/h19H,3-18H2,1-2H3
InChIKeyBHNSEFJVQJSSRT-UHFFFAOYSA-N
MW353.55 g/mol
LogP5.10
Rot. Bonds13

About heptyl 1-octanoylpiperidine-4-carboxylate

heptyl 1-octanoylpiperidine-4-carboxylate (PubChem CID 91736175) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is heptyl 1-octanoylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameheptyl 1-octanoylpiperidine-4-carboxylate
PubChem CID91736175
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Nameheptyl 1-octanoylpiperidine-4-carboxylate
SMILESCCCCCCCOC(=O)C1CCN(C(=O)CCCCCCC)CC1
InChIInChI=1S/C21H39NO3/c1-3-5-7-9-11-13-20(23)22-16-14-19(15-17-22)21(24)25-18-12-10-8-6-4-2/h19H,3-18H2,1-2H3
InChIKeyBHNSEFJVQJSSRT-UHFFFAOYSA-N
XLogP5.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 55.10
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 1-octanoylpiperidine-4-carboxylate?
The IUPAC name of heptyl 1-octanoylpiperidine-4-carboxylate (CID 91736175) is heptyl 1-octanoylpiperidine-4-carboxylate.
What is the SMILES notation for heptyl 1-octanoylpiperidine-4-carboxylate?
The canonical SMILES for heptyl 1-octanoylpiperidine-4-carboxylate is CCCCCCCOC(=O)C1CCN(C(=O)CCCCCCC)CC1.
What is the InChIKey of heptyl 1-octanoylpiperidine-4-carboxylate?
The InChIKey is BHNSEFJVQJSSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO3/c1-3-5-7-9-11-13-20(23)22-16-14-19(15-17-22)21(24)25-18-12-10-8-6-4-2/h19H,3-18H2,1-2H3.
What are the key properties of heptyl 1-octanoylpiperidine-4-carboxylate?
heptyl 1-octanoylpiperidine-4-carboxylate has a molecular weight of 353.55 g/mol, XLogP of 5.10, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 1-octanoylpiperidine-4-carboxylate is sourced from PubChem (CID 91736175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).