3-butyl-5-hydroxy-4-methylcyclohexa-3,5-diene-1,2-dione

C11H14O3 — CID 177409935

IUPAC3-butyl-5-hydroxy-4-methylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCC1=C(C)C(O)=CC(=O)C1=O
InChIInChI=1S/C11H14O3/c1-3-4-5-8-7(2)9(12)6-10(13)11(8)14/h6,12H,3-5H2,1-2H3
InChIKeyLUSAOWNUZDMZGF-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.09
Rot. Bonds3

About 3-butyl-5-hydroxy-4-methylcyclohexa-3,5-diene-1,2-dione

3-butyl-5-hydroxy-4-methylcyclohexa-3,5-diene-1,2-dione (PubChem CID 177409935) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-butyl-5-hydroxy-4-methylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-butyl-5-hydroxy-4-methylcyclohexa-3,5-diene-1,2-dione
PubChem CID177409935
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name3-butyl-5-hydroxy-4-methylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCC1=C(C)C(O)=CC(=O)C1=O
InChIInChI=1S/C11H14O3/c1-3-4-5-8-7(2)9(12)6-10(13)11(8)14/h6,12H,3-5H2,1-2H3
InChIKeyLUSAOWNUZDMZGF-UHFFFAOYSA-N
XLogP2.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.09
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'}

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Related Compounds

2,5-dihydroxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione
CID 118733905
3-[1-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-4-hydroxy-5-methyl-6-tridecylcyclohexa-3,5-diene-1,2-dione
CID 171989736
2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione
CID 22392317
2-butyl-3,6,7-trimethylnaphthalene-1,4-dione
CID 66728219
2,3-dibutylcyclohexa-2,5-diene-1,4-dione
CID 18356690
4-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-3-pentylcyclohexa-3,5-diene-1,2-dione
CID 74932526
2,3,5-tributylcyclohexa-2,5-diene-1,4-dione
CID 141075230
3-[2-(3-butylphenyl)ethyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
CID 23646342
3-[5-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
CID 19757218
2-butyl-3,6-dimethylnaphthalene-1,4-dione
CID 10444415
2-butyl-3-hydroxycycloprop-2-en-1-one
CID 59755512
2,3-dibutyl-4,5-dipropylcyclopenta-2,4-dien-1-one
CID 86058900

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-hydroxy-4-methylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-butyl-5-hydroxy-4-methylcyclohexa-3,5-diene-1,2-dione (CID 177409935) is 3-butyl-5-hydroxy-4-methylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-butyl-5-hydroxy-4-methylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-butyl-5-hydroxy-4-methylcyclohexa-3,5-diene-1,2-dione is CCCCC1=C(C)C(O)=CC(=O)C1=O.
What is the InChIKey of 3-butyl-5-hydroxy-4-methylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is LUSAOWNUZDMZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-3-4-5-8-7(2)9(12)6-10(13)11(8)14/h6,12H,3-5H2,1-2H3.
What are the key properties of 3-butyl-5-hydroxy-4-methylcyclohexa-3,5-diene-1,2-dione?
3-butyl-5-hydroxy-4-methylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 194.23 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-hydroxy-4-methylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 177409935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).