(E)-3,6,6-trimethyl-1-(4-propan-2-ylpiperazin-1-yl)hept-3-en-1-one

C17H32N2O — CID 58757085

IUPAC(E)-3,6,6-trimethyl-1-(4-propan-2-ylpiperazin-1-yl)hept-3-en-1-one
SMILESC/C(=C\CC(C)(C)C)CC(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C17H32N2O/c1-14(2)18-9-11-19(12-10-18)16(20)13-15(3)7-8-17(4,5)6/h7,14H,8-13H2,1-6H3/b15-7+
InChIKeyQFYUJEVAARRZNV-VIZOYTHASA-N
MW280.46 g/mol
LogP3.31
Rot. Bonds4

About (E)-3,6,6-trimethyl-1-(4-propan-2-ylpiperazin-1-yl)hept-3-en-1-one

(E)-3,6,6-trimethyl-1-(4-propan-2-ylpiperazin-1-yl)hept-3-en-1-one (PubChem CID 58757085) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is (E)-3,6,6-trimethyl-1-(4-propan-2-ylpiperazin-1-yl)hept-3-en-1-one.

Molecular Properties

Compound Name(E)-3,6,6-trimethyl-1-(4-propan-2-ylpiperazin-1-yl)hept-3-en-1-one
PubChem CID58757085
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name(E)-3,6,6-trimethyl-1-(4-propan-2-ylpiperazin-1-yl)hept-3-en-1-one
SMILESC/C(=C\CC(C)(C)C)CC(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C17H32N2O/c1-14(2)18-9-11-19(12-10-18)16(20)13-15(3)7-8-17(4,5)6/h7,14H,8-13H2,1-6H3/b15-7+
InChIKeyQFYUJEVAARRZNV-VIZOYTHASA-N
XLogP3.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3,6,6-trimethyl-1-(4-propan-2-ylpiperazin-1-yl)hept-3-en-1-one?
The IUPAC name of (E)-3,6,6-trimethyl-1-(4-propan-2-ylpiperazin-1-yl)hept-3-en-1-one (CID 58757085) is (E)-3,6,6-trimethyl-1-(4-propan-2-ylpiperazin-1-yl)hept-3-en-1-one.
What is the SMILES notation for (E)-3,6,6-trimethyl-1-(4-propan-2-ylpiperazin-1-yl)hept-3-en-1-one?
The canonical SMILES for (E)-3,6,6-trimethyl-1-(4-propan-2-ylpiperazin-1-yl)hept-3-en-1-one is C/C(=C\CC(C)(C)C)CC(=O)N1CCN(C(C)C)CC1.
What is the InChIKey of (E)-3,6,6-trimethyl-1-(4-propan-2-ylpiperazin-1-yl)hept-3-en-1-one?
The InChIKey is QFYUJEVAARRZNV-VIZOYTHASA-N. The full InChI is InChI=1S/C17H32N2O/c1-14(2)18-9-11-19(12-10-18)16(20)13-15(3)7-8-17(4,5)6/h7,14H,8-13H2,1-6H3/b15-7+.
What are the key properties of (E)-3,6,6-trimethyl-1-(4-propan-2-ylpiperazin-1-yl)hept-3-en-1-one?
(E)-3,6,6-trimethyl-1-(4-propan-2-ylpiperazin-1-yl)hept-3-en-1-one has a molecular weight of 280.46 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,6,6-trimethyl-1-(4-propan-2-ylpiperazin-1-yl)hept-3-en-1-one is sourced from PubChem (CID 58757085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).