tetrakis((Z)-4-hydroxypent-3-en-2-one);bis(2-methylpropan-2-amine);nickel

C28H54N2Ni2O8 — CID 11490766

IUPACtetrakis((Z)-4-hydroxypent-3-en-2-one);bis(2-methylpropan-2-amine);nickel
SMILESCC(=O)/C=C(/C)O.CC(=O)/C=C(/C)O.CC(=O)/C=C(/C)O.CC(=O)/C=C(/C)O.CC(C)(C)N.CC(C)(C)N.[Ni].[Ni]
InChIInChI=1S/4C5H8O2.2C4H11N.2Ni/c4*1-4(6)3-5(2)7;2*1-4(2,3)5;;/h4*3,6H,1-2H3;2*5H2,1-3H3;;/b4*4-3-;;;;
InChIKeyRZTUDRXWNYZGFN-XWIHWUNXSA-N
MW664.13 g/mol
LogP5.63
Rot. Bonds4

About tetrakis((Z)-4-hydroxypent-3-en-2-one);bis(2-methylpropan-2-amine);nickel

tetrakis((Z)-4-hydroxypent-3-en-2-one);bis(2-methylpropan-2-amine);nickel (PubChem CID 11490766) has the molecular formula C28H54N2Ni2O8 and a molecular weight of 664.13 g/mol. Its IUPAC name is tetrakis((Z)-4-hydroxypent-3-en-2-one);bis(2-methylpropan-2-amine);nickel.

Molecular Properties

Compound Nametetrakis((Z)-4-hydroxypent-3-en-2-one);bis(2-methylpropan-2-amine);nickel
PubChem CID11490766
Molecular FormulaC28H54N2Ni2O8
Molecular Weight664.13 g/mol
Exact Mass662.26
IUPAC Nametetrakis((Z)-4-hydroxypent-3-en-2-one);bis(2-methylpropan-2-amine);nickel
SMILESCC(=O)/C=C(/C)O.CC(=O)/C=C(/C)O.CC(=O)/C=C(/C)O.CC(=O)/C=C(/C)O.CC(C)(C)N.CC(C)(C)N.[Ni].[Ni]
InChIInChI=1S/4C5H8O2.2C4H11N.2Ni/c4*1-4(6)3-5(2)7;2*1-4(2,3)5;;/h4*3,6H,1-2H3;2*5H2,1-3H3;;/b4*4-3-;;;;
InChIKeyRZTUDRXWNYZGFN-XWIHWUNXSA-N
XLogP5.63
TPSA201.24 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.13
LogP ≤ 55.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis((Z)-4-hydroxypent-3-en-2-one);bis(2-methylpropan-2-amine);nickel?
The IUPAC name of tetrakis((Z)-4-hydroxypent-3-en-2-one);bis(2-methylpropan-2-amine);nickel (CID 11490766) is tetrakis((Z)-4-hydroxypent-3-en-2-one);bis(2-methylpropan-2-amine);nickel.
What is the SMILES notation for tetrakis((Z)-4-hydroxypent-3-en-2-one);bis(2-methylpropan-2-amine);nickel?
The canonical SMILES for tetrakis((Z)-4-hydroxypent-3-en-2-one);bis(2-methylpropan-2-amine);nickel is CC(=O)/C=C(/C)O.CC(=O)/C=C(/C)O.CC(=O)/C=C(/C)O.CC(=O)/C=C(/C)O.CC(C)(C)N.CC(C)(C)N.[Ni].[Ni].
What is the InChIKey of tetrakis((Z)-4-hydroxypent-3-en-2-one);bis(2-methylpropan-2-amine);nickel?
The InChIKey is RZTUDRXWNYZGFN-XWIHWUNXSA-N. The full InChI is InChI=1S/4C5H8O2.2C4H11N.2Ni/c4*1-4(6)3-5(2)7;2*1-4(2,3)5;;/h4*3,6H,1-2H3;2*5H2,1-3H3;;/b4*4-3-;;;;.
What are the key properties of tetrakis((Z)-4-hydroxypent-3-en-2-one);bis(2-methylpropan-2-amine);nickel?
tetrakis((Z)-4-hydroxypent-3-en-2-one);bis(2-methylpropan-2-amine);nickel has a molecular weight of 664.13 g/mol, XLogP of 5.63, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((Z)-4-hydroxypent-3-en-2-one);bis(2-methylpropan-2-amine);nickel is sourced from PubChem (CID 11490766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).