3,6-dibutyl-4-cyclohexylcyclohexa-3,5-diene-1,2-dione

C20H30O2 — CID 69498466

IUPAC3,6-dibutyl-4-cyclohexylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCC1=CC(C2CCCCC2)=C(CCCC)C(=O)C1=O
InChIInChI=1S/C20H30O2/c1-3-5-10-16-14-18(15-11-8-7-9-12-15)17(13-6-4-2)20(22)19(16)21/h14-15H,3-13H2,1-2H3
InChIKeyAZELOMMUSFDVIC-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.32
Rot. Bonds7

About 3,6-dibutyl-4-cyclohexylcyclohexa-3,5-diene-1,2-dione

3,6-dibutyl-4-cyclohexylcyclohexa-3,5-diene-1,2-dione (PubChem CID 69498466) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 3,6-dibutyl-4-cyclohexylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3,6-dibutyl-4-cyclohexylcyclohexa-3,5-diene-1,2-dione
PubChem CID69498466
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name3,6-dibutyl-4-cyclohexylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCC1=CC(C2CCCCC2)=C(CCCC)C(=O)C1=O
InChIInChI=1S/C20H30O2/c1-3-5-10-16-14-18(15-11-8-7-9-12-15)17(13-6-4-2)20(22)19(16)21/h14-15H,3-13H2,1-2H3
InChIKeyAZELOMMUSFDVIC-UHFFFAOYSA-N
XLogP5.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dibutyl-4-cyclohexylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3,6-dibutyl-4-cyclohexylcyclohexa-3,5-diene-1,2-dione (CID 69498466) is 3,6-dibutyl-4-cyclohexylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3,6-dibutyl-4-cyclohexylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3,6-dibutyl-4-cyclohexylcyclohexa-3,5-diene-1,2-dione is CCCCC1=CC(C2CCCCC2)=C(CCCC)C(=O)C1=O.
What is the InChIKey of 3,6-dibutyl-4-cyclohexylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is AZELOMMUSFDVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-3-5-10-16-14-18(15-11-8-7-9-12-15)17(13-6-4-2)20(22)19(16)21/h14-15H,3-13H2,1-2H3.
What are the key properties of 3,6-dibutyl-4-cyclohexylcyclohexa-3,5-diene-1,2-dione?
3,6-dibutyl-4-cyclohexylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 302.46 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibutyl-4-cyclohexylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 69498466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).