(E)-5-[2-[[(E)-5,5-dimethyl-4-oxohex-2-en-2-yl]amino]ethylamino]-2,2-dimethylhex-4-en-3-one

C18H32N2O2 — CID 101429926

IUPAC(E)-5-[2-[[(E)-5,5-dimethyl-4-oxohex-2-en-2-yl]amino]ethylamino]-2,2-dimethylhex-4-en-3-one
SMILESC/C(=C\C(=O)C(C)(C)C)NCCN/C(C)=C/C(=O)C(C)(C)C
InChIInChI=1S/C18H32N2O2/c1-13(11-15(21)17(3,4)5)19-9-10-20-14(2)12-16(22)18(6,7)8/h11-12,19-20H,9-10H2,1-8H3/b13-11+,14-12+
InChIKeyUNXPBEGHGQEGCJ-PHEQNACWSA-N
MW308.47 g/mol
LogP3.20
Rot. Bonds7

About (E)-5-[2-[[(E)-5,5-dimethyl-4-oxohex-2-en-2-yl]amino]ethylamino]-2,2-dimethylhex-4-en-3-one

(E)-5-[2-[[(E)-5,5-dimethyl-4-oxohex-2-en-2-yl]amino]ethylamino]-2,2-dimethylhex-4-en-3-one (PubChem CID 101429926) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is (E)-5-[2-[[(E)-5,5-dimethyl-4-oxohex-2-en-2-yl]amino]ethylamino]-2,2-dimethylhex-4-en-3-one.

Molecular Properties

Compound Name(E)-5-[2-[[(E)-5,5-dimethyl-4-oxohex-2-en-2-yl]amino]ethylamino]-2,2-dimethylhex-4-en-3-one
PubChem CID101429926
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Name(E)-5-[2-[[(E)-5,5-dimethyl-4-oxohex-2-en-2-yl]amino]ethylamino]-2,2-dimethylhex-4-en-3-one
SMILESC/C(=C\C(=O)C(C)(C)C)NCCN/C(C)=C/C(=O)C(C)(C)C
InChIInChI=1S/C18H32N2O2/c1-13(11-15(21)17(3,4)5)19-9-10-20-14(2)12-16(22)18(6,7)8/h11-12,19-20H,9-10H2,1-8H3/b13-11+,14-12+
InChIKeyUNXPBEGHGQEGCJ-PHEQNACWSA-N
XLogP3.20
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-5-[2-[[(E)-5,5-dimethyl-4-oxohex-2-en-2-yl]amino]ethylamino]-2,2-dimethylhex-4-en-3-one?
The IUPAC name of (E)-5-[2-[[(E)-5,5-dimethyl-4-oxohex-2-en-2-yl]amino]ethylamino]-2,2-dimethylhex-4-en-3-one (CID 101429926) is (E)-5-[2-[[(E)-5,5-dimethyl-4-oxohex-2-en-2-yl]amino]ethylamino]-2,2-dimethylhex-4-en-3-one.
What is the SMILES notation for (E)-5-[2-[[(E)-5,5-dimethyl-4-oxohex-2-en-2-yl]amino]ethylamino]-2,2-dimethylhex-4-en-3-one?
The canonical SMILES for (E)-5-[2-[[(E)-5,5-dimethyl-4-oxohex-2-en-2-yl]amino]ethylamino]-2,2-dimethylhex-4-en-3-one is C/C(=C\C(=O)C(C)(C)C)NCCN/C(C)=C/C(=O)C(C)(C)C.
What is the InChIKey of (E)-5-[2-[[(E)-5,5-dimethyl-4-oxohex-2-en-2-yl]amino]ethylamino]-2,2-dimethylhex-4-en-3-one?
The InChIKey is UNXPBEGHGQEGCJ-PHEQNACWSA-N. The full InChI is InChI=1S/C18H32N2O2/c1-13(11-15(21)17(3,4)5)19-9-10-20-14(2)12-16(22)18(6,7)8/h11-12,19-20H,9-10H2,1-8H3/b13-11+,14-12+.
What are the key properties of (E)-5-[2-[[(E)-5,5-dimethyl-4-oxohex-2-en-2-yl]amino]ethylamino]-2,2-dimethylhex-4-en-3-one?
(E)-5-[2-[[(E)-5,5-dimethyl-4-oxohex-2-en-2-yl]amino]ethylamino]-2,2-dimethylhex-4-en-3-one has a molecular weight of 308.47 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[2-[[(E)-5,5-dimethyl-4-oxohex-2-en-2-yl]amino]ethylamino]-2,2-dimethylhex-4-en-3-one is sourced from PubChem (CID 101429926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).