4-[(E)-hex-4-enoyl]-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione

C14H16O4 — CID 11817492

IUPAC4-[(E)-hex-4-enoyl]-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
SMILESC/C=C/CCC(=O)C1=C(C)C(=O)C(=O)C(C)=C1O
InChIInChI=1S/C14H16O4/c1-4-5-6-7-10(15)11-8(2)13(17)14(18)9(3)12(11)16/h4-5,16H,6-7H2,1-3H3/b5-4+
InChIKeyAXEZOCXIWCSNHL-SNAWJCMRSA-N
MW248.28 g/mol
LogP2.21
Rot. Bonds4

About 4-[(E)-hex-4-enoyl]-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione

4-[(E)-hex-4-enoyl]-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione (PubChem CID 11817492) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-[(E)-hex-4-enoyl]-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-[(E)-hex-4-enoyl]-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
PubChem CID11817492
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name4-[(E)-hex-4-enoyl]-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
SMILESC/C=C/CCC(=O)C1=C(C)C(=O)C(=O)C(C)=C1O
InChIInChI=1S/C14H16O4/c1-4-5-6-7-10(15)11-8(2)13(17)14(18)9(3)12(11)16/h4-5,16H,6-7H2,1-3H3/b5-4+
InChIKeyAXEZOCXIWCSNHL-SNAWJCMRSA-N
XLogP2.21
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.21
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[(E)-hex-4-enoyl]-5-hydroxy-3,6-dimethylcyclohexa-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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-hex-4-enoyl]-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-[(E)-hex-4-enoyl]-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione (CID 11817492) is 4-[(E)-hex-4-enoyl]-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-[(E)-hex-4-enoyl]-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-[(E)-hex-4-enoyl]-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione is C/C=C/CCC(=O)C1=C(C)C(=O)C(=O)C(C)=C1O.
What is the InChIKey of 4-[(E)-hex-4-enoyl]-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is AXEZOCXIWCSNHL-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H16O4/c1-4-5-6-7-10(15)11-8(2)13(17)14(18)9(3)12(11)16/h4-5,16H,6-7H2,1-3H3/b5-4+.
What are the key properties of 4-[(E)-hex-4-enoyl]-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione?
4-[(E)-hex-4-enoyl]-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 248.28 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-hex-4-enoyl]-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 11817492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).