3,5-dibutyl-2-phenylcyclohexa-2,5-diene-1,4-dione

C20H24O2 — CID 10357232

IUPAC3,5-dibutyl-2-phenylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=CC(=O)C(c2ccccc2)=C(CCCC)C1=O
InChIInChI=1S/C20H24O2/c1-3-5-10-16-14-18(21)19(15-11-8-7-9-12-15)17(20(16)22)13-6-4-2/h7-9,11-12,14H,3-6,10,13H2,1-2H3
InChIKeyXSZPFVUWFUZBTG-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.90
Rot. Bonds7

About 3,5-dibutyl-2-phenylcyclohexa-2,5-diene-1,4-dione

3,5-dibutyl-2-phenylcyclohexa-2,5-diene-1,4-dione (PubChem CID 10357232) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3,5-dibutyl-2-phenylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3,5-dibutyl-2-phenylcyclohexa-2,5-diene-1,4-dione
PubChem CID10357232
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name3,5-dibutyl-2-phenylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=CC(=O)C(c2ccccc2)=C(CCCC)C1=O
InChIInChI=1S/C20H24O2/c1-3-5-10-16-14-18(21)19(15-11-8-7-9-12-15)17(20(16)22)13-6-4-2/h7-9,11-12,14H,3-6,10,13H2,1-2H3
InChIKeyXSZPFVUWFUZBTG-UHFFFAOYSA-N
XLogP4.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.90
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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Related Compounds

5-butyl-3-methoxy-2-phenylcyclohexa-2,5-diene-1,4-dione
CID 134924077
2,3,5-tributylcyclohexa-2,5-diene-1,4-dione
CID 141075230
3-butyl-6-methyl-2-phenylnaphthalene-1,4-dione
CID 10638224
2-hexylnaphthalene-1,4-dione
CID 14200725
2-heptylnaphthalene-1,4-dione
CID 3016258
5-butyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 24973737
2,3-dibutylinden-1-one
CID 10657817
2,5-dipentylcyclohexa-2,5-diene-1,4-dione
CID 11149332
2,3-dibutylcyclohexa-2,5-diene-1,4-dione
CID 18356690
3,6-dibutyl-4-cyclohexylcyclohexa-3,5-diene-1,2-dione
CID 69498466
4-pentyl-1-sulfanylidenenaphthalen-2-one
CID 87737171
2-butyl-3-sulfanylnaphthalene-1,4-dione
CID 175119987

Frequently Asked Questions

What is the IUPAC name of 3,5-dibutyl-2-phenylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3,5-dibutyl-2-phenylcyclohexa-2,5-diene-1,4-dione (CID 10357232) is 3,5-dibutyl-2-phenylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3,5-dibutyl-2-phenylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3,5-dibutyl-2-phenylcyclohexa-2,5-diene-1,4-dione is CCCCC1=CC(=O)C(c2ccccc2)=C(CCCC)C1=O.
What is the InChIKey of 3,5-dibutyl-2-phenylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is XSZPFVUWFUZBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2/c1-3-5-10-16-14-18(21)19(15-11-8-7-9-12-15)17(20(16)22)13-6-4-2/h7-9,11-12,14H,3-6,10,13H2,1-2H3.
What are the key properties of 3,5-dibutyl-2-phenylcyclohexa-2,5-diene-1,4-dione?
3,5-dibutyl-2-phenylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 296.41 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibutyl-2-phenylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10357232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).