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

C15H27NO — CID 5387765

IUPAC(5E)-2-[(dimethylamino)methyl]-5-heptylidenecyclopentan-1-one
SMILESCCCCCC/C=C1\CCC(CN(C)C)C1=O
InChIInChI=1S/C15H27NO/c1-4-5-6-7-8-9-13-10-11-14(15(13)17)12-16(2)3/h9,14H,4-8,10-12H2,1-3H3/b13-9+
InChIKeyBJLZVXADIMZPNG-UKTHLTGXSA-N
MW237.39 g/mol
LogP3.42
Rot. Bonds7

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

(5E)-2-[(dimethylamino)methyl]-5-heptylidenecyclopentan-1-one (PubChem CID 5387765) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is (5E)-2-[(dimethylamino)methyl]-5-heptylidenecyclopentan-1-one.

Molecular Properties

Compound Name(5E)-2-[(dimethylamino)methyl]-5-heptylidenecyclopentan-1-one
PubChem CID5387765
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name(5E)-2-[(dimethylamino)methyl]-5-heptylidenecyclopentan-1-one
SMILESCCCCCC/C=C1\CCC(CN(C)C)C1=O
InChIInChI=1S/C15H27NO/c1-4-5-6-7-8-9-13-10-11-14(15(13)17)12-16(2)3/h9,14H,4-8,10-12H2,1-3H3/b13-9+
InChIKeyBJLZVXADIMZPNG-UKTHLTGXSA-N
XLogP3.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.42
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-heptylidenecyclopentan-1-one?
The IUPAC name of (5E)-2-[(dimethylamino)methyl]-5-heptylidenecyclopentan-1-one (CID 5387765) is (5E)-2-[(dimethylamino)methyl]-5-heptylidenecyclopentan-1-one.
What is the SMILES notation for (5E)-2-[(dimethylamino)methyl]-5-heptylidenecyclopentan-1-one?
The canonical SMILES for (5E)-2-[(dimethylamino)methyl]-5-heptylidenecyclopentan-1-one is CCCCCC/C=C1\CCC(CN(C)C)C1=O.
What is the InChIKey of (5E)-2-[(dimethylamino)methyl]-5-heptylidenecyclopentan-1-one?
The InChIKey is BJLZVXADIMZPNG-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H27NO/c1-4-5-6-7-8-9-13-10-11-14(15(13)17)12-16(2)3/h9,14H,4-8,10-12H2,1-3H3/b13-9+.
What are the key properties of (5E)-2-[(dimethylamino)methyl]-5-heptylidenecyclopentan-1-one?
(5E)-2-[(dimethylamino)methyl]-5-heptylidenecyclopentan-1-one has a molecular weight of 237.39 g/mol, XLogP of 3.42, 7 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-heptylidenecyclopentan-1-one is sourced from PubChem (CID 5387765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).