(5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one;hydrochloride

C16H30ClNO — CID 6516817

IUPAC(5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one;hydrochloride
SMILESCCCCCCC/C=C1\CCC(CN(C)C)C1=O.Cl
InChIInChI=1S/C16H29NO.ClH/c1-4-5-6-7-8-9-10-14-11-12-15(16(14)18)13-17(2)3;/h10,15H,4-9,11-13H2,1-3H3;1H/b14-10+;
InChIKeyQAIOLXNCYPNUTQ-KMZJGFRYSA-N
MW287.88 g/mol
LogP4.24
Rot. Bonds8

About (5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one;hydrochloride

(5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one;hydrochloride (PubChem CID 6516817) has the molecular formula C16H30ClNO and a molecular weight of 287.88 g/mol. Its IUPAC name is (5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one;hydrochloride.

Molecular Properties

Compound Name(5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one;hydrochloride
PubChem CID6516817
Molecular FormulaC16H30ClNO
Molecular Weight287.88 g/mol
Exact Mass287.20
IUPAC Name(5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one;hydrochloride
SMILESCCCCCCC/C=C1\CCC(CN(C)C)C1=O.Cl
InChIInChI=1S/C16H29NO.ClH/c1-4-5-6-7-8-9-10-14-11-12-15(16(14)18)13-17(2)3;/h10,15H,4-9,11-13H2,1-3H3;1H/b14-10+;
InChIKeyQAIOLXNCYPNUTQ-KMZJGFRYSA-N
XLogP4.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.88
LogP ≤ 54.24
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 (5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one;hydrochloride?
The IUPAC name of (5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one;hydrochloride (CID 6516817) is (5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one;hydrochloride.
What is the SMILES notation for (5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one;hydrochloride?
The canonical SMILES for (5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one;hydrochloride is CCCCCCC/C=C1\CCC(CN(C)C)C1=O.Cl.
What is the InChIKey of (5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one;hydrochloride?
The InChIKey is QAIOLXNCYPNUTQ-KMZJGFRYSA-N. The full InChI is InChI=1S/C16H29NO.ClH/c1-4-5-6-7-8-9-10-14-11-12-15(16(14)18)13-17(2)3;/h10,15H,4-9,11-13H2,1-3H3;1H/b14-10+;.
What are the key properties of (5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one;hydrochloride?
(5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one;hydrochloride has a molecular weight of 287.88 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one;hydrochloride is sourced from PubChem (CID 6516817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).