(1Z,5Z)-cycloocta-1,5-diene;nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione

C18H24NiO2 — CID 88698930

IUPAC(1Z,5Z)-cycloocta-1,5-diene;nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione
SMILESC1=C\CC/C=C\CC/1.CC1=C(C)C(=O)C(C)=C(C)C1=O.[Ni]
InChIInChI=1S/C10H12O2.C8H12.Ni/c1-5-6(2)10(12)8(4)7(3)9(5)11;1-2-4-6-8-7-5-3-1;/h1-4H3;1-2,7-8H,3-6H2;/b;2-1-,8-7-;
InChIKeyKMQIRZWEKVPSAZ-GHDUESPLSA-N
MW331.08 g/mol
LogP4.48
Rot. Bonds

About (1Z,5Z)-cycloocta-1,5-diene;nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione

(1Z,5Z)-cycloocta-1,5-diene;nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 88698930) has the molecular formula C18H24NiO2 and a molecular weight of 331.08 g/mol. Its IUPAC name is (1Z,5Z)-cycloocta-1,5-diene;nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name(1Z,5Z)-cycloocta-1,5-diene;nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione
PubChem CID88698930
Molecular FormulaC18H24NiO2
Molecular Weight331.08 g/mol
Exact Mass330.11
IUPAC Name(1Z,5Z)-cycloocta-1,5-diene;nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione
SMILESC1=C\CC/C=C\CC/1.CC1=C(C)C(=O)C(C)=C(C)C1=O.[Ni]
InChIInChI=1S/C10H12O2.C8H12.Ni/c1-5-6(2)10(12)8(4)7(3)9(5)11;1-2-4-6-8-7-5-3-1;/h1-4H3;1-2,7-8H,3-6H2;/b;2-1-,8-7-;
InChIKeyKMQIRZWEKVPSAZ-GHDUESPLSA-N
XLogP4.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.08
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,5Z)-cycloocta-1,5-diene;nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of (1Z,5Z)-cycloocta-1,5-diene;nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione (CID 88698930) is (1Z,5Z)-cycloocta-1,5-diene;nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for (1Z,5Z)-cycloocta-1,5-diene;nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for (1Z,5Z)-cycloocta-1,5-diene;nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione is C1=C\CC/C=C\CC/1.CC1=C(C)C(=O)C(C)=C(C)C1=O.[Ni].
What is the InChIKey of (1Z,5Z)-cycloocta-1,5-diene;nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is KMQIRZWEKVPSAZ-GHDUESPLSA-N. The full InChI is InChI=1S/C10H12O2.C8H12.Ni/c1-5-6(2)10(12)8(4)7(3)9(5)11;1-2-4-6-8-7-5-3-1;/h1-4H3;1-2,7-8H,3-6H2;/b;2-1-,8-7-;.
What are the key properties of (1Z,5Z)-cycloocta-1,5-diene;nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione?
(1Z,5Z)-cycloocta-1,5-diene;nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 331.08 g/mol, XLogP of 4.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,5Z)-cycloocta-1,5-diene;nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 88698930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).