(3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

C16H22O5 — CID 101031453

IUPAC(3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCCCCCC(=O)C1=CC(C)(OC(C)=O)C(=O)C(C)=C1O
InChIInChI=1S/C16H22O5/c1-5-6-7-8-13(18)12-9-16(4,21-11(3)17)15(20)10(2)14(12)19/h9,19H,5-8H2,1-4H3
InChIKeyJEQDYZCYGYLWHG-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.80
Rot. Bonds6

About (3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

(3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 101031453) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID101031453
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCCCCCC(=O)C1=CC(C)(OC(C)=O)C(=O)C(C)=C1O
InChIInChI=1S/C16H22O5/c1-5-6-7-8-13(18)12-9-16(4,21-11(3)17)15(20)10(2)14(12)19/h9,19H,5-8H2,1-4H3
InChIKeyJEQDYZCYGYLWHG-UHFFFAOYSA-N
XLogP2.80
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 101031453) is (3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is CCCCCC(=O)C1=CC(C)(OC(C)=O)C(=O)C(C)=C1O.
What is the InChIKey of (3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is JEQDYZCYGYLWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-5-6-7-8-13(18)12-9-16(4,21-11(3)17)15(20)10(2)14(12)19/h9,19H,5-8H2,1-4H3.
What are the key properties of (3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
(3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 294.35 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 101031453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).