(E)-5-(dimethylamino)-1-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)pent-3-en-2-one

C15H25NO — CID 159769635

IUPAC(E)-5-(dimethylamino)-1-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)pent-3-en-2-one
SMILESCC(C)C12CC(CC(=O)/C=C/CN(C)C)(C1)C2
InChIInChI=1S/C15H25NO/c1-12(2)15-9-14(10-15,11-15)8-13(17)6-5-7-16(3)4/h5-6,12H,7-11H2,1-4H3/b6-5+
InChIKeyXDTCZIZTOOSZSM-AATRIKPKSA-N
MW235.37 g/mol
LogP2.89
Rot. Bonds6

About (E)-5-(dimethylamino)-1-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)pent-3-en-2-one

(E)-5-(dimethylamino)-1-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)pent-3-en-2-one (PubChem CID 159769635) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is (E)-5-(dimethylamino)-1-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-(dimethylamino)-1-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)pent-3-en-2-one
PubChem CID159769635
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name(E)-5-(dimethylamino)-1-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)pent-3-en-2-one
SMILESCC(C)C12CC(CC(=O)/C=C/CN(C)C)(C1)C2
InChIInChI=1S/C15H25NO/c1-12(2)15-9-14(10-15,11-15)8-13(17)6-5-7-16(3)4/h5-6,12H,7-11H2,1-4H3/b6-5+
InChIKeyXDTCZIZTOOSZSM-AATRIKPKSA-N
XLogP2.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 52.89
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 (E)-5-(dimethylamino)-1-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)pent-3-en-2-one?
The IUPAC name of (E)-5-(dimethylamino)-1-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)pent-3-en-2-one (CID 159769635) is (E)-5-(dimethylamino)-1-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)pent-3-en-2-one.
What is the SMILES notation for (E)-5-(dimethylamino)-1-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)pent-3-en-2-one?
The canonical SMILES for (E)-5-(dimethylamino)-1-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)pent-3-en-2-one is CC(C)C12CC(CC(=O)/C=C/CN(C)C)(C1)C2.
What is the InChIKey of (E)-5-(dimethylamino)-1-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)pent-3-en-2-one?
The InChIKey is XDTCZIZTOOSZSM-AATRIKPKSA-N. The full InChI is InChI=1S/C15H25NO/c1-12(2)15-9-14(10-15,11-15)8-13(17)6-5-7-16(3)4/h5-6,12H,7-11H2,1-4H3/b6-5+.
What are the key properties of (E)-5-(dimethylamino)-1-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)pent-3-en-2-one?
(E)-5-(dimethylamino)-1-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)pent-3-en-2-one has a molecular weight of 235.37 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(dimethylamino)-1-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)pent-3-en-2-one is sourced from PubChem (CID 159769635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).