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

C19H34N2O2 — CID 15899507

IUPAC(E)-5-[2-[[(E)-5,5-dimethyl-4-oxohex-2-en-2-yl]amino]propylamino]-2,2-dimethylhex-4-en-3-one
SMILESC/C(=C\C(=O)C(C)(C)C)NCC(C)N/C(C)=C/C(=O)C(C)(C)C
InChIInChI=1S/C19H34N2O2/c1-13(10-16(22)18(4,5)6)20-12-15(3)21-14(2)11-17(23)19(7,8)9/h10-11,15,20-21H,12H2,1-9H3/b13-10+,14-11+
InChIKeyTXHHDNHIRMYIGZ-IFQMDVHZSA-N
MW322.49 g/mol
LogP3.59
Rot. Bonds7

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

(E)-5-[2-[[(E)-5,5-dimethyl-4-oxohex-2-en-2-yl]amino]propylamino]-2,2-dimethylhex-4-en-3-one (PubChem CID 15899507) has the molecular formula C19H34N2O2 and a molecular weight of 322.49 g/mol. Its IUPAC name is (E)-5-[2-[[(E)-5,5-dimethyl-4-oxohex-2-en-2-yl]amino]propylamino]-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]propylamino]-2,2-dimethylhex-4-en-3-one
PubChem CID15899507
Molecular FormulaC19H34N2O2
Molecular Weight322.49 g/mol
Exact Mass322.26
IUPAC Name(E)-5-[2-[[(E)-5,5-dimethyl-4-oxohex-2-en-2-yl]amino]propylamino]-2,2-dimethylhex-4-en-3-one
SMILESC/C(=C\C(=O)C(C)(C)C)NCC(C)N/C(C)=C/C(=O)C(C)(C)C
InChIInChI=1S/C19H34N2O2/c1-13(10-16(22)18(4,5)6)20-12-15(3)21-14(2)11-17(23)19(7,8)9/h10-11,15,20-21H,12H2,1-9H3/b13-10+,14-11+
InChIKeyTXHHDNHIRMYIGZ-IFQMDVHZSA-N
XLogP3.59
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[[(E)-5,5-dimethyl-4-oxohex-2-en-2-yl]amino]propylamino]-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]propylamino]-2,2-dimethylhex-4-en-3-one (CID 15899507) is (E)-5-[2-[[(E)-5,5-dimethyl-4-oxohex-2-en-2-yl]amino]propylamino]-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]propylamino]-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]propylamino]-2,2-dimethylhex-4-en-3-one is C/C(=C\C(=O)C(C)(C)C)NCC(C)N/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]propylamino]-2,2-dimethylhex-4-en-3-one?
The InChIKey is TXHHDNHIRMYIGZ-IFQMDVHZSA-N. The full InChI is InChI=1S/C19H34N2O2/c1-13(10-16(22)18(4,5)6)20-12-15(3)21-14(2)11-17(23)19(7,8)9/h10-11,15,20-21H,12H2,1-9H3/b13-10+,14-11+.
What are the key properties of (E)-5-[2-[[(E)-5,5-dimethyl-4-oxohex-2-en-2-yl]amino]propylamino]-2,2-dimethylhex-4-en-3-one?
(E)-5-[2-[[(E)-5,5-dimethyl-4-oxohex-2-en-2-yl]amino]propylamino]-2,2-dimethylhex-4-en-3-one has a molecular weight of 322.49 g/mol, XLogP of 3.59, 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]propylamino]-2,2-dimethylhex-4-en-3-one is sourced from PubChem (CID 15899507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).