(2E)-2-pentylidene-5-(piperidin-1-ylmethyl)cyclopentan-1-one;hydrochloride

C16H28ClNO — CID 54608096

IUPAC(2E)-2-pentylidene-5-(piperidin-1-ylmethyl)cyclopentan-1-one;hydrochloride
SMILESCCCC/C=C1\CCC(CN2CCCCC2)C1=O.Cl
InChIInChI=1S/C16H27NO.ClH/c1-2-3-5-8-14-9-10-15(16(14)18)13-17-11-6-4-7-12-17;/h8,15H,2-7,9-13H2,1H3;1H/b14-8+;
InChIKeyZGHVKKQXNMIIGL-XHIXCECLSA-N
MW285.86 g/mol
LogP3.99
Rot. Bonds5

About (2E)-2-pentylidene-5-(piperidin-1-ylmethyl)cyclopentan-1-one;hydrochloride

(2E)-2-pentylidene-5-(piperidin-1-ylmethyl)cyclopentan-1-one;hydrochloride (PubChem CID 54608096) has the molecular formula C16H28ClNO and a molecular weight of 285.86 g/mol. Its IUPAC name is (2E)-2-pentylidene-5-(piperidin-1-ylmethyl)cyclopentan-1-one;hydrochloride.

Molecular Properties

Compound Name(2E)-2-pentylidene-5-(piperidin-1-ylmethyl)cyclopentan-1-one;hydrochloride
PubChem CID54608096
Molecular FormulaC16H28ClNO
Molecular Weight285.86 g/mol
Exact Mass285.19
IUPAC Name(2E)-2-pentylidene-5-(piperidin-1-ylmethyl)cyclopentan-1-one;hydrochloride
SMILESCCCC/C=C1\CCC(CN2CCCCC2)C1=O.Cl
InChIInChI=1S/C16H27NO.ClH/c1-2-3-5-8-14-9-10-15(16(14)18)13-17-11-6-4-7-12-17;/h8,15H,2-7,9-13H2,1H3;1H/b14-8+;
InChIKeyZGHVKKQXNMIIGL-XHIXCECLSA-N
XLogP3.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.86
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-pentylidene-5-(piperidin-1-ylmethyl)cyclopentan-1-one;hydrochloride?
The IUPAC name of (2E)-2-pentylidene-5-(piperidin-1-ylmethyl)cyclopentan-1-one;hydrochloride (CID 54608096) is (2E)-2-pentylidene-5-(piperidin-1-ylmethyl)cyclopentan-1-one;hydrochloride.
What is the SMILES notation for (2E)-2-pentylidene-5-(piperidin-1-ylmethyl)cyclopentan-1-one;hydrochloride?
The canonical SMILES for (2E)-2-pentylidene-5-(piperidin-1-ylmethyl)cyclopentan-1-one;hydrochloride is CCCC/C=C1\CCC(CN2CCCCC2)C1=O.Cl.
What is the InChIKey of (2E)-2-pentylidene-5-(piperidin-1-ylmethyl)cyclopentan-1-one;hydrochloride?
The InChIKey is ZGHVKKQXNMIIGL-XHIXCECLSA-N. The full InChI is InChI=1S/C16H27NO.ClH/c1-2-3-5-8-14-9-10-15(16(14)18)13-17-11-6-4-7-12-17;/h8,15H,2-7,9-13H2,1H3;1H/b14-8+;.
What are the key properties of (2E)-2-pentylidene-5-(piperidin-1-ylmethyl)cyclopentan-1-one;hydrochloride?
(2E)-2-pentylidene-5-(piperidin-1-ylmethyl)cyclopentan-1-one;hydrochloride has a molecular weight of 285.86 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-pentylidene-5-(piperidin-1-ylmethyl)cyclopentan-1-one;hydrochloride is sourced from PubChem (CID 54608096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).