3,5-ditert-butyl-1-(1-phosphonatopropyl)cyclohexa-2,4-dien-1-ol;nickel(2+)

C17H29NiO4P — CID 88662839

IUPAC3,5-ditert-butyl-1-(1-phosphonatopropyl)cyclohexa-2,4-dien-1-ol;nickel(2+)
SMILESCCC(C1(O)C=C(C(C)(C)C)C=C(C(C)(C)C)C1)P(=O)([O-])[O-].[Ni+2]
InChIInChI=1S/C17H31O4P.Ni/c1-8-14(22(19,20)21)17(18)10-12(15(2,3)4)9-13(11-17)16(5,6)7;/h9-10,14,18H,8,11H2,1-7H3,(H2,19,20,21);/q;+2/p-2
InChIKeyWPTIJOHVFJQLLN-UHFFFAOYSA-L
MW387.08 g/mol
LogP2.76
Rot. Bonds3

About 3,5-ditert-butyl-1-(1-phosphonatopropyl)cyclohexa-2,4-dien-1-ol;nickel(2+)

3,5-ditert-butyl-1-(1-phosphonatopropyl)cyclohexa-2,4-dien-1-ol;nickel(2+) (PubChem CID 88662839) has the molecular formula C17H29NiO4P and a molecular weight of 387.08 g/mol. Its IUPAC name is 3,5-ditert-butyl-1-(1-phosphonatopropyl)cyclohexa-2,4-dien-1-ol;nickel(2+).

Molecular Properties

Compound Name3,5-ditert-butyl-1-(1-phosphonatopropyl)cyclohexa-2,4-dien-1-ol;nickel(2+)
PubChem CID88662839
Molecular FormulaC17H29NiO4P
Molecular Weight387.08 g/mol
Exact Mass386.12
IUPAC Name3,5-ditert-butyl-1-(1-phosphonatopropyl)cyclohexa-2,4-dien-1-ol;nickel(2+)
SMILESCCC(C1(O)C=C(C(C)(C)C)C=C(C(C)(C)C)C1)P(=O)([O-])[O-].[Ni+2]
InChIInChI=1S/C17H31O4P.Ni/c1-8-14(22(19,20)21)17(18)10-12(15(2,3)4)9-13(11-17)16(5,6)7;/h9-10,14,18H,8,11H2,1-7H3,(H2,19,20,21);/q;+2/p-2
InChIKeyWPTIJOHVFJQLLN-UHFFFAOYSA-L
XLogP2.76
TPSA83.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.08
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-1-(1-phosphonatopropyl)cyclohexa-2,4-dien-1-ol;nickel(2+)?
The IUPAC name of 3,5-ditert-butyl-1-(1-phosphonatopropyl)cyclohexa-2,4-dien-1-ol;nickel(2+) (CID 88662839) is 3,5-ditert-butyl-1-(1-phosphonatopropyl)cyclohexa-2,4-dien-1-ol;nickel(2+).
What is the SMILES notation for 3,5-ditert-butyl-1-(1-phosphonatopropyl)cyclohexa-2,4-dien-1-ol;nickel(2+)?
The canonical SMILES for 3,5-ditert-butyl-1-(1-phosphonatopropyl)cyclohexa-2,4-dien-1-ol;nickel(2+) is CCC(C1(O)C=C(C(C)(C)C)C=C(C(C)(C)C)C1)P(=O)([O-])[O-].[Ni+2].
What is the InChIKey of 3,5-ditert-butyl-1-(1-phosphonatopropyl)cyclohexa-2,4-dien-1-ol;nickel(2+)?
The InChIKey is WPTIJOHVFJQLLN-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H31O4P.Ni/c1-8-14(22(19,20)21)17(18)10-12(15(2,3)4)9-13(11-17)16(5,6)7;/h9-10,14,18H,8,11H2,1-7H3,(H2,19,20,21);/q;+2/p-2.
What are the key properties of 3,5-ditert-butyl-1-(1-phosphonatopropyl)cyclohexa-2,4-dien-1-ol;nickel(2+)?
3,5-ditert-butyl-1-(1-phosphonatopropyl)cyclohexa-2,4-dien-1-ol;nickel(2+) has a molecular weight of 387.08 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-1-(1-phosphonatopropyl)cyclohexa-2,4-dien-1-ol;nickel(2+) is sourced from PubChem (CID 88662839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).