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

C18H32N2O2 — CID 14970448

IUPAC5-[2-[(5,5-dimethyl-4-oxohex-2-en-2-yl)amino]ethylamino]-2,2-dimethylhex-4-en-3-one
SMILESCC(=CC(=O)C(C)(C)C)NCCNC(C)=CC(=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
InChIKeyUNXPBEGHGQEGCJ-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.20
Rot. Bonds7

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

5-[2-[(5,5-dimethyl-4-oxohex-2-en-2-yl)amino]ethylamino]-2,2-dimethylhex-4-en-3-one (PubChem CID 14970448) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 5-[2-[(5,5-dimethyl-4-oxohex-2-en-2-yl)amino]ethylamino]-2,2-dimethylhex-4-en-3-one.

Molecular Properties

Compound Name5-[2-[(5,5-dimethyl-4-oxohex-2-en-2-yl)amino]ethylamino]-2,2-dimethylhex-4-en-3-one
PubChem CID14970448
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Name5-[2-[(5,5-dimethyl-4-oxohex-2-en-2-yl)amino]ethylamino]-2,2-dimethylhex-4-en-3-one
SMILESCC(=CC(=O)C(C)(C)C)NCCNC(C)=CC(=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
InChIKeyUNXPBEGHGQEGCJ-UHFFFAOYSA-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 5-[2-[(5,5-dimethyl-4-oxohex-2-en-2-yl)amino]ethylamino]-2,2-dimethylhex-4-en-3-one?
The IUPAC name of 5-[2-[(5,5-dimethyl-4-oxohex-2-en-2-yl)amino]ethylamino]-2,2-dimethylhex-4-en-3-one (CID 14970448) is 5-[2-[(5,5-dimethyl-4-oxohex-2-en-2-yl)amino]ethylamino]-2,2-dimethylhex-4-en-3-one.
What is the SMILES notation for 5-[2-[(5,5-dimethyl-4-oxohex-2-en-2-yl)amino]ethylamino]-2,2-dimethylhex-4-en-3-one?
The canonical SMILES for 5-[2-[(5,5-dimethyl-4-oxohex-2-en-2-yl)amino]ethylamino]-2,2-dimethylhex-4-en-3-one is CC(=CC(=O)C(C)(C)C)NCCNC(C)=CC(=O)C(C)(C)C.
What is the InChIKey of 5-[2-[(5,5-dimethyl-4-oxohex-2-en-2-yl)amino]ethylamino]-2,2-dimethylhex-4-en-3-one?
The InChIKey is UNXPBEGHGQEGCJ-UHFFFAOYSA-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.
What are the key properties of 5-[2-[(5,5-dimethyl-4-oxohex-2-en-2-yl)amino]ethylamino]-2,2-dimethylhex-4-en-3-one?
5-[2-[(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 5-[2-[(5,5-dimethyl-4-oxohex-2-en-2-yl)amino]ethylamino]-2,2-dimethylhex-4-en-3-one is sourced from PubChem (CID 14970448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).