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

C16H29NO — CID 6369453

IUPAC(5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one
SMILESCCCCCCC/C=C1\CCC(CN(C)C)C1=O
InChIInChI=1S/C16H29NO/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/b14-10+
InChIKeyOUYPGIITRFVOCB-GXDHUFHOSA-N
MW251.41 g/mol
LogP3.81
Rot. Bonds8

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

(5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one (PubChem CID 6369453) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is (5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one.

Molecular Properties

Compound Name(5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one
PubChem CID6369453
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name(5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one
SMILESCCCCCCC/C=C1\CCC(CN(C)C)C1=O
InChIInChI=1S/C16H29NO/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/b14-10+
InChIKeyOUYPGIITRFVOCB-GXDHUFHOSA-N
XLogP3.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.81
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?
The IUPAC name of (5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one (CID 6369453) is (5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one.
What is the SMILES notation for (5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one?
The canonical SMILES for (5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one is CCCCCCC/C=C1\CCC(CN(C)C)C1=O.
What is the InChIKey of (5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one?
The InChIKey is OUYPGIITRFVOCB-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H29NO/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/b14-10+.
What are the key properties of (5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one?
(5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one has a molecular weight of 251.41 g/mol, XLogP of 3.81, 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 is sourced from PubChem (CID 6369453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).