dodecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate

C23H43NO3 — CID 91741435

IUPACdodecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
SMILESCCCCCCCCCCCCOC(=O)C1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C23H43NO3/c1-4-5-6-7-8-9-10-11-12-13-18-27-23(26)21-14-16-24(17-15-21)22(25)19-20(2)3/h20-21H,4-19H2,1-3H3
InChIKeyOKHKBWLXFPSGNK-UHFFFAOYSA-N
MW381.60 g/mol
LogP5.74
Rot. Bonds14

About dodecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate

dodecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate (PubChem CID 91741435) has the molecular formula C23H43NO3 and a molecular weight of 381.60 g/mol. Its IUPAC name is dodecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namedodecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
PubChem CID91741435
Molecular FormulaC23H43NO3
Molecular Weight381.60 g/mol
Exact Mass381.32
IUPAC Namedodecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
SMILESCCCCCCCCCCCCOC(=O)C1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C23H43NO3/c1-4-5-6-7-8-9-10-11-12-13-18-27-23(26)21-14-16-24(17-15-21)22(25)19-20(2)3/h20-21H,4-19H2,1-3H3
InChIKeyOKHKBWLXFPSGNK-UHFFFAOYSA-N
XLogP5.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.60
LogP ≤ 55.74
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 dodecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
The IUPAC name of dodecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate (CID 91741435) is dodecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate.
What is the SMILES notation for dodecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
The canonical SMILES for dodecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate is CCCCCCCCCCCCOC(=O)C1CCN(C(=O)CC(C)C)CC1.
What is the InChIKey of dodecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
The InChIKey is OKHKBWLXFPSGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO3/c1-4-5-6-7-8-9-10-11-12-13-18-27-23(26)21-14-16-24(17-15-21)22(25)19-20(2)3/h20-21H,4-19H2,1-3H3.
What are the key properties of dodecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate?
dodecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate has a molecular weight of 381.60 g/mol, XLogP of 5.74, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 1-(3-methylbutanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 91741435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).