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

C14H20O3 — CID 14562984

IUPAC3,5-dibutyl-4-hydroxycyclohexa-3,5-diene-1,2-dione
SMILESCCCCC1=CC(=O)C(=O)C(CCCC)=C1O
InChIInChI=1S/C14H20O3/c1-3-5-7-10-9-12(15)14(17)11(13(10)16)8-6-4-2/h9,16H,3-8H2,1-2H3
InChIKeyHEUABHUJCWPTBU-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.26
Rot. Bonds6

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

3,5-dibutyl-4-hydroxycyclohexa-3,5-diene-1,2-dione (PubChem CID 14562984) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3,5-dibutyl-4-hydroxycyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3,5-dibutyl-4-hydroxycyclohexa-3,5-diene-1,2-dione
PubChem CID14562984
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3,5-dibutyl-4-hydroxycyclohexa-3,5-diene-1,2-dione
SMILESCCCCC1=CC(=O)C(=O)C(CCCC)=C1O
InChIInChI=1S/C14H20O3/c1-3-5-7-10-9-12(15)14(17)11(13(10)16)8-6-4-2/h9,16H,3-8H2,1-2H3
InChIKeyHEUABHUJCWPTBU-UHFFFAOYSA-N
XLogP3.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.26
H-Bond Donors ≤ 51
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': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3,5-dibutyl-4-hydroxycyclohexa-3,5-diene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Hydroxy-3-propyl-5,6,7,8-tetrahydronaphthalene-1,2-dione
CID 51031949
2-Hexyl-5-hydroxycyclohexa-2,5-diene-1,4-dione
CID 51041682
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 118338610
4-Hydroxy-5-pentylcyclohexa-3,5-diene-1,2-dione
CID 53326272
Piperogalone
CID 10831180
2-(2', 3'-Dihydrosorbyl)-3,6-dimethyl-5-hydroxy-1,4-benzoquinone
CID 11817492
4-Hex-4-enoyl-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
CID 73115642
Lanciaquinone
CID 101762594
2-Geranyl-5-hydroxy-3-n-pentyl-1,4-benzoquinone
CID 44139743
7-Hydroxy-2,3-dihydro-1-indanone
CID 141184813
3-(3,7-Dimethylocta-2,6-dienyl)-5-[5-(3,7-dimethylocta-2,6-dienyl)-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 154101929
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxy-6-propylcyclohexa-3,5-diene-1,2-dione
CID 177067652

Frequently Asked Questions

What is the IUPAC name of 3,5-dibutyl-4-hydroxycyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3,5-dibutyl-4-hydroxycyclohexa-3,5-diene-1,2-dione (CID 14562984) is 3,5-dibutyl-4-hydroxycyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3,5-dibutyl-4-hydroxycyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3,5-dibutyl-4-hydroxycyclohexa-3,5-diene-1,2-dione is CCCCC1=CC(=O)C(=O)C(CCCC)=C1O.
What is the InChIKey of 3,5-dibutyl-4-hydroxycyclohexa-3,5-diene-1,2-dione?
The InChIKey is HEUABHUJCWPTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-5-7-10-9-12(15)14(17)11(13(10)16)8-6-4-2/h9,16H,3-8H2,1-2H3.
What are the key properties of 3,5-dibutyl-4-hydroxycyclohexa-3,5-diene-1,2-dione?
3,5-dibutyl-4-hydroxycyclohexa-3,5-diene-1,2-dione has a molecular weight of 236.31 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibutyl-4-hydroxycyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 14562984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).