(E)-1-(4-propan-2-ylpiperidin-1-yl)hept-5-ene-1,4-dione

C15H25NO2 — CID 71008673

IUPAC(E)-1-(4-propan-2-ylpiperidin-1-yl)hept-5-ene-1,4-dione
SMILESC/C=C/C(=O)CCC(=O)N1CCC(C(C)C)CC1
InChIInChI=1S/C15H25NO2/c1-4-5-14(17)6-7-15(18)16-10-8-13(9-11-16)12(2)3/h4-5,12-13H,6-11H2,1-3H3/b5-4+
InChIKeyQJYHFKBCJTVEII-SNAWJCMRSA-N
MW251.37 g/mol
LogP2.81
Rot. Bonds5

About (E)-1-(4-propan-2-ylpiperidin-1-yl)hept-5-ene-1,4-dione

(E)-1-(4-propan-2-ylpiperidin-1-yl)hept-5-ene-1,4-dione (PubChem CID 71008673) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is (E)-1-(4-propan-2-ylpiperidin-1-yl)hept-5-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1-(4-propan-2-ylpiperidin-1-yl)hept-5-ene-1,4-dione
PubChem CID71008673
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name(E)-1-(4-propan-2-ylpiperidin-1-yl)hept-5-ene-1,4-dione
SMILESC/C=C/C(=O)CCC(=O)N1CCC(C(C)C)CC1
InChIInChI=1S/C15H25NO2/c1-4-5-14(17)6-7-15(18)16-10-8-13(9-11-16)12(2)3/h4-5,12-13H,6-11H2,1-3H3/b5-4+
InChIKeyQJYHFKBCJTVEII-SNAWJCMRSA-N
XLogP2.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-(4-propan-2-ylpiperidin-1-yl)hept-5-ene-1,4-dione with MolForge

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Related Compounds

5-hydroxy-1-(4-propan-2-ylpiperidin-1-yl)pentan-1-one
CID 103503955
2-hydroxy-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 20811818
ethane;2-hydroxy-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 143709835
2-(methylamino)-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 59542495
7-amino-1-(4-propan-2-ylpiperidin-1-yl)heptan-1-one;hydrochloride
CID 119806012
4-(methylamino)-1-(4-propan-2-ylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119806019
3-piperidin-4-yl-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 103876554
1-(4-propan-2-ylpiperidin-1-yl)-4-[(3R)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one
CID 167479469
1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 12791779
3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile
CID 58641605
(E)-1-[(3S)-3-propan-2-ylpiperidin-1-yl]but-2-en-1-one
CID 121486095
N'-hydroxy-3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanimidamide
CID 103501053

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-propan-2-ylpiperidin-1-yl)hept-5-ene-1,4-dione?
The IUPAC name of (E)-1-(4-propan-2-ylpiperidin-1-yl)hept-5-ene-1,4-dione (CID 71008673) is (E)-1-(4-propan-2-ylpiperidin-1-yl)hept-5-ene-1,4-dione.
What is the SMILES notation for (E)-1-(4-propan-2-ylpiperidin-1-yl)hept-5-ene-1,4-dione?
The canonical SMILES for (E)-1-(4-propan-2-ylpiperidin-1-yl)hept-5-ene-1,4-dione is C/C=C/C(=O)CCC(=O)N1CCC(C(C)C)CC1.
What is the InChIKey of (E)-1-(4-propan-2-ylpiperidin-1-yl)hept-5-ene-1,4-dione?
The InChIKey is QJYHFKBCJTVEII-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H25NO2/c1-4-5-14(17)6-7-15(18)16-10-8-13(9-11-16)12(2)3/h4-5,12-13H,6-11H2,1-3H3/b5-4+.
What are the key properties of (E)-1-(4-propan-2-ylpiperidin-1-yl)hept-5-ene-1,4-dione?
(E)-1-(4-propan-2-ylpiperidin-1-yl)hept-5-ene-1,4-dione has a molecular weight of 251.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-propan-2-ylpiperidin-1-yl)hept-5-ene-1,4-dione is sourced from PubChem (CID 71008673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).