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

C12H16O3 — CID 51041682

IUPAC4-hexyl-5-hydroxycyclohexa-3,5-diene-1,2-dione
SMILESCCCCCCC1=CC(=O)C(=O)C=C1O
InChIInChI=1S/C12H16O3/c1-2-3-4-5-6-9-7-11(14)12(15)8-10(9)13/h7-8,13H,2-6H2,1H3
InChIKeyVWUQXEHRHCQEAS-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.48
Rot. Bonds5

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

4-hexyl-5-hydroxycyclohexa-3,5-diene-1,2-dione (PubChem CID 51041682) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-hexyl-5-hydroxycyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-hexyl-5-hydroxycyclohexa-3,5-diene-1,2-dione
PubChem CID51041682
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name4-hexyl-5-hydroxycyclohexa-3,5-diene-1,2-dione
SMILESCCCCCCC1=CC(=O)C(=O)C=C1O
InChIInChI=1S/C12H16O3/c1-2-3-4-5-6-9-7-11(14)12(15)8-10(9)13/h7-8,13H,2-6H2,1H3
InChIKeyVWUQXEHRHCQEAS-UHFFFAOYSA-N
XLogP2.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.48
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': '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-hexyl-5-hydroxycyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-hexyl-5-hydroxycyclohexa-3,5-diene-1,2-dione (CID 51041682) is 4-hexyl-5-hydroxycyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-hexyl-5-hydroxycyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-hexyl-5-hydroxycyclohexa-3,5-diene-1,2-dione is CCCCCCC1=CC(=O)C(=O)C=C1O.
What is the InChIKey of 4-hexyl-5-hydroxycyclohexa-3,5-diene-1,2-dione?
The InChIKey is VWUQXEHRHCQEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-3-4-5-6-9-7-11(14)12(15)8-10(9)13/h7-8,13H,2-6H2,1H3.
What are the key properties of 4-hexyl-5-hydroxycyclohexa-3,5-diene-1,2-dione?
4-hexyl-5-hydroxycyclohexa-3,5-diene-1,2-dione has a molecular weight of 208.26 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-5-hydroxycyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 51041682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).