2,5-di(cyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione

C18H20O2 — CID 46703005

IUPAC2,5-di(cyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(C2C=CCCC2)C(=O)C=C1C1C=CCCC1
InChIInChI=1S/C18H20O2/c19-17-12-16(14-9-5-2-6-10-14)18(20)11-15(17)13-7-3-1-4-8-13/h3,5,7,9,11-14H,1-2,4,6,8,10H2
InChIKeyKQBSQLOEOXBTKV-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.70
Rot. Bonds2

About 2,5-di(cyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione

2,5-di(cyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 46703005) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2,5-di(cyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-di(cyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID46703005
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name2,5-di(cyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(C2C=CCCC2)C(=O)C=C1C1C=CCCC1
InChIInChI=1S/C18H20O2/c19-17-12-16(14-9-5-2-6-10-14)18(20)11-15(17)13-7-3-1-4-8-13/h3,5,7,9,11-14H,1-2,4,6,8,10H2
InChIKeyKQBSQLOEOXBTKV-UHFFFAOYSA-N
XLogP3.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.70
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 2,5-di(cyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-di(cyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 46703005) is 2,5-di(cyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-di(cyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-di(cyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione is O=C1C=C(C2C=CCCC2)C(=O)C=C1C1C=CCCC1.
What is the InChIKey of 2,5-di(cyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is KQBSQLOEOXBTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c19-17-12-16(14-9-5-2-6-10-14)18(20)11-15(17)13-7-3-1-4-8-13/h3,5,7,9,11-14H,1-2,4,6,8,10H2.
What are the key properties of 2,5-di(cyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione?
2,5-di(cyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 268.36 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-di(cyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 46703005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).