pentyl 3-cyclohexyliminobutanoate

C15H27NO2 — CID 19796796

IUPACpentyl 3-cyclohexyliminobutanoate
SMILESCCCCCOC(=O)C/C(C)=N/C1CCCCC1
InChIInChI=1S/C15H27NO2/c1-3-4-8-11-18-15(17)12-13(2)16-14-9-6-5-7-10-14/h14H,3-12H2,1-2H3/b16-13+
InChIKeyLOAVGZMBUOCMIB-DTQAZKPQSA-N
MW253.39 g/mol
LogP3.90
Rot. Bonds7

About pentyl 3-cyclohexyliminobutanoate

pentyl 3-cyclohexyliminobutanoate (PubChem CID 19796796) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is pentyl 3-cyclohexyliminobutanoate.

Molecular Properties

Compound Namepentyl 3-cyclohexyliminobutanoate
PubChem CID19796796
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Namepentyl 3-cyclohexyliminobutanoate
SMILESCCCCCOC(=O)C/C(C)=N/C1CCCCC1
InChIInChI=1S/C15H27NO2/c1-3-4-8-11-18-15(17)12-13(2)16-14-9-6-5-7-10-14/h14H,3-12H2,1-2H3/b16-13+
InChIKeyLOAVGZMBUOCMIB-DTQAZKPQSA-N
XLogP3.90
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl 3-cyclohexyliminobutanoate?
The IUPAC name of pentyl 3-cyclohexyliminobutanoate (CID 19796796) is pentyl 3-cyclohexyliminobutanoate.
What is the SMILES notation for pentyl 3-cyclohexyliminobutanoate?
The canonical SMILES for pentyl 3-cyclohexyliminobutanoate is CCCCCOC(=O)C/C(C)=N/C1CCCCC1.
What is the InChIKey of pentyl 3-cyclohexyliminobutanoate?
The InChIKey is LOAVGZMBUOCMIB-DTQAZKPQSA-N. The full InChI is InChI=1S/C15H27NO2/c1-3-4-8-11-18-15(17)12-13(2)16-14-9-6-5-7-10-14/h14H,3-12H2,1-2H3/b16-13+.
What are the key properties of pentyl 3-cyclohexyliminobutanoate?
pentyl 3-cyclohexyliminobutanoate has a molecular weight of 253.39 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-cyclohexyliminobutanoate is sourced from PubChem (CID 19796796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).