2,3,5-tributylcyclohexa-2,5-diene-1,4-dione

C18H28O2 — CID 141075230

IUPAC2,3,5-tributylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=CC(=O)C(CCCC)=C(CCCC)C1=O
InChIInChI=1S/C18H28O2/c1-4-7-10-14-13-17(19)15(11-8-5-2)16(18(14)20)12-9-6-3/h13H,4-12H2,1-3H3
InChIKeyYQTCHABDFRYWAB-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.93
Rot. Bonds9

About 2,3,5-tributylcyclohexa-2,5-diene-1,4-dione

2,3,5-tributylcyclohexa-2,5-diene-1,4-dione (PubChem CID 141075230) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 2,3,5-tributylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-tributylcyclohexa-2,5-diene-1,4-dione
PubChem CID141075230
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name2,3,5-tributylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=CC(=O)C(CCCC)=C(CCCC)C1=O
InChIInChI=1S/C18H28O2/c1-4-7-10-14-13-17(19)15(11-8-5-2)16(18(14)20)12-9-6-3/h13H,4-12H2,1-3H3
InChIKeyYQTCHABDFRYWAB-UHFFFAOYSA-N
XLogP4.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.93
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-tributylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-tributylcyclohexa-2,5-diene-1,4-dione (CID 141075230) is 2,3,5-tributylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-tributylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-tributylcyclohexa-2,5-diene-1,4-dione is CCCCC1=CC(=O)C(CCCC)=C(CCCC)C1=O.
What is the InChIKey of 2,3,5-tributylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is YQTCHABDFRYWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-4-7-10-14-13-17(19)15(11-8-5-2)16(18(14)20)12-9-6-3/h13H,4-12H2,1-3H3.
What are the key properties of 2,3,5-tributylcyclohexa-2,5-diene-1,4-dione?
2,3,5-tributylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 276.42 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-tributylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 141075230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).