4-butoxy-3,6-dibutylcyclohexa-3,5-diene-1,2-dione

C18H28O3 — CID 69498608

IUPAC4-butoxy-3,6-dibutylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCOC1=C(CCCC)C(=O)C(=O)C(CCCC)=C1
InChIInChI=1S/C18H28O3/c1-4-7-10-14-13-16(21-12-9-6-3)15(11-8-5-2)18(20)17(14)19/h13H,4-12H2,1-3H3
InChIKeyGMSPEHSKHXUTFL-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.52
Rot. Bonds10

About 4-butoxy-3,6-dibutylcyclohexa-3,5-diene-1,2-dione

4-butoxy-3,6-dibutylcyclohexa-3,5-diene-1,2-dione (PubChem CID 69498608) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 4-butoxy-3,6-dibutylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-butoxy-3,6-dibutylcyclohexa-3,5-diene-1,2-dione
PubChem CID69498608
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name4-butoxy-3,6-dibutylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCOC1=C(CCCC)C(=O)C(=O)C(CCCC)=C1
InChIInChI=1S/C18H28O3/c1-4-7-10-14-13-16(21-12-9-6-3)15(11-8-5-2)18(20)17(14)19/h13H,4-12H2,1-3H3
InChIKeyGMSPEHSKHXUTFL-UHFFFAOYSA-N
XLogP4.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-butoxy-3,6-dibutylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-butoxy-3,6-dibutylcyclohexa-3,5-diene-1,2-dione (CID 69498608) is 4-butoxy-3,6-dibutylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-butoxy-3,6-dibutylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-butoxy-3,6-dibutylcyclohexa-3,5-diene-1,2-dione is CCCCOC1=C(CCCC)C(=O)C(=O)C(CCCC)=C1.
What is the InChIKey of 4-butoxy-3,6-dibutylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is GMSPEHSKHXUTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-4-7-10-14-13-16(21-12-9-6-3)15(11-8-5-2)18(20)17(14)19/h13H,4-12H2,1-3H3.
What are the key properties of 4-butoxy-3,6-dibutylcyclohexa-3,5-diene-1,2-dione?
4-butoxy-3,6-dibutylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 292.42 g/mol, XLogP of 4.52, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3,6-dibutylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 69498608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).