4-hexa-2,4-dienoyl-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione

C14H14O4 — CID 73096966

IUPAC4-hexa-2,4-dienoyl-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
SMILESCC=CC=CC(=O)C1=C(C)C(=O)C(=O)C(C)=C1O
InChIInChI=1S/C14H14O4/c1-4-5-6-7-10(15)11-8(2)13(17)14(18)9(3)12(11)16/h4-7,16H,1-3H3
InChIKeyQPJFEVOJXXMYHH-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.99
Rot. Bonds3

About 4-hexa-2,4-dienoyl-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione

4-hexa-2,4-dienoyl-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione (PubChem CID 73096966) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 4-hexa-2,4-dienoyl-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-hexa-2,4-dienoyl-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
PubChem CID73096966
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name4-hexa-2,4-dienoyl-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
SMILESCC=CC=CC(=O)C1=C(C)C(=O)C(=O)C(C)=C1O
InChIInChI=1S/C14H14O4/c1-4-5-6-7-10(15)11-8(2)13(17)14(18)9(3)12(11)16/h4-7,16H,1-3H3
InChIKeyQPJFEVOJXXMYHH-UHFFFAOYSA-N
XLogP1.99
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hexa-2,4-dienoyl-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-hexa-2,4-dienoyl-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione (CID 73096966) is 4-hexa-2,4-dienoyl-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-hexa-2,4-dienoyl-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-hexa-2,4-dienoyl-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione is CC=CC=CC(=O)C1=C(C)C(=O)C(=O)C(C)=C1O.
What is the InChIKey of 4-hexa-2,4-dienoyl-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is QPJFEVOJXXMYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-4-5-6-7-10(15)11-8(2)13(17)14(18)9(3)12(11)16/h4-7,16H,1-3H3.
What are the key properties of 4-hexa-2,4-dienoyl-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione?
4-hexa-2,4-dienoyl-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 246.26 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexa-2,4-dienoyl-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 73096966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).