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

C14H19FO2 — CID 69498549

IUPAC4,6-dibutyl-3-fluorocyclohexa-3,5-diene-1,2-dione
SMILESCCCCC1=CC(CCCC)=C(F)C(=O)C1=O
InChIInChI=1S/C14H19FO2/c1-3-5-7-10-9-11(8-6-4-2)13(16)14(17)12(10)15/h9H,3-8H2,1-2H3
InChIKeyKQELNOHXOQOXJV-UHFFFAOYSA-N
MW238.30 g/mol
LogP3.67
Rot. Bonds6

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

4,6-dibutyl-3-fluorocyclohexa-3,5-diene-1,2-dione (PubChem CID 69498549) has the molecular formula C14H19FO2 and a molecular weight of 238.30 g/mol. Its IUPAC name is 4,6-dibutyl-3-fluorocyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4,6-dibutyl-3-fluorocyclohexa-3,5-diene-1,2-dione
PubChem CID69498549
Molecular FormulaC14H19FO2
Molecular Weight238.30 g/mol
Exact Mass238.14
IUPAC Name4,6-dibutyl-3-fluorocyclohexa-3,5-diene-1,2-dione
SMILESCCCCC1=CC(CCCC)=C(F)C(=O)C1=O
InChIInChI=1S/C14H19FO2/c1-3-5-7-10-9-11(8-6-4-2)13(16)14(17)12(10)15/h9H,3-8H2,1-2H3
InChIKeyKQELNOHXOQOXJV-UHFFFAOYSA-N
XLogP3.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', '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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Related Compounds

2,3,5-tributylcyclohexa-2,5-diene-1,4-dione
CID 141075230
2,6-diheptylcyclohexa-2,5-diene-1,4-dione
CID 169217749
3-butylpyrrole-2,5-dione
CID 159512503
2-butyl-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 3017085
5-butyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 24973737
2,5-dipentylcyclohexa-2,5-diene-1,4-dione
CID 11149332
3,6-dibutyl-4-cyclohexylcyclohexa-3,5-diene-1,2-dione
CID 69498466
3-butylfuran-2,5-dione
CID 11030038
3-butyl-1-methylpyrrole-2,5-dione;fluoroform
CID 175284367
3,5-dibutyl-2-phenylcyclohexa-2,5-diene-1,4-dione
CID 10357232
3-docosylpyrrole-2,5-dione
CID 57312811
3-pentadecylpyrrole-2,5-dione
CID 15598201

Frequently Asked Questions

What is the IUPAC name of 4,6-dibutyl-3-fluorocyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4,6-dibutyl-3-fluorocyclohexa-3,5-diene-1,2-dione (CID 69498549) is 4,6-dibutyl-3-fluorocyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4,6-dibutyl-3-fluorocyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4,6-dibutyl-3-fluorocyclohexa-3,5-diene-1,2-dione is CCCCC1=CC(CCCC)=C(F)C(=O)C1=O.
What is the InChIKey of 4,6-dibutyl-3-fluorocyclohexa-3,5-diene-1,2-dione?
The InChIKey is KQELNOHXOQOXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO2/c1-3-5-7-10-9-11(8-6-4-2)13(16)14(17)12(10)15/h9H,3-8H2,1-2H3.
What are the key properties of 4,6-dibutyl-3-fluorocyclohexa-3,5-diene-1,2-dione?
4,6-dibutyl-3-fluorocyclohexa-3,5-diene-1,2-dione has a molecular weight of 238.30 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibutyl-3-fluorocyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 69498549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).