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

C12H22ClNO — CID 5467289

IUPAC(2E)-2-butylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride
SMILESCCC/C=C1\CCC(CN(C)C)C1=O.Cl
InChIInChI=1S/C12H21NO.ClH/c1-4-5-6-10-7-8-11(12(10)14)9-13(2)3;/h6,11H,4-5,7-9H2,1-3H3;1H/b10-6+;
InChIKeyVSRNFYAUOSNDBW-AAGWESIMSA-N
MW231.77 g/mol
LogP2.68
Rot. Bonds4

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

(2E)-2-butylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride (PubChem CID 5467289) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is (2E)-2-butylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride.

Molecular Properties

Compound Name(2E)-2-butylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride
PubChem CID5467289
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC Name(2E)-2-butylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride
SMILESCCC/C=C1\CCC(CN(C)C)C1=O.Cl
InChIInChI=1S/C12H21NO.ClH/c1-4-5-6-10-7-8-11(12(10)14)9-13(2)3;/h6,11H,4-5,7-9H2,1-3H3;1H/b10-6+;
InChIKeyVSRNFYAUOSNDBW-AAGWESIMSA-N
XLogP2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-butylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride?
The IUPAC name of (2E)-2-butylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride (CID 5467289) is (2E)-2-butylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride.
What is the SMILES notation for (2E)-2-butylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride?
The canonical SMILES for (2E)-2-butylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride is CCC/C=C1\CCC(CN(C)C)C1=O.Cl.
What is the InChIKey of (2E)-2-butylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride?
The InChIKey is VSRNFYAUOSNDBW-AAGWESIMSA-N. The full InChI is InChI=1S/C12H21NO.ClH/c1-4-5-6-10-7-8-11(12(10)14)9-13(2)3;/h6,11H,4-5,7-9H2,1-3H3;1H/b10-6+;.
What are the key properties of (2E)-2-butylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride?
(2E)-2-butylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride has a molecular weight of 231.77 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-butylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride is sourced from PubChem (CID 5467289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).