2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl 3-methylbutanoate

C13H16O4 — CID 143183681

IUPAC2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCCC1=CC(=O)C=CC1=O
InChIInChI=1S/C13H16O4/c1-9(2)7-13(16)17-6-5-10-8-11(14)3-4-12(10)15/h3-4,8-9H,5-7H2,1-2H3
InChIKeyNSFLMVPAKNABRK-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.60
Rot. Bonds5

About 2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl 3-methylbutanoate

2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl 3-methylbutanoate (PubChem CID 143183681) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl 3-methylbutanoate.

Molecular Properties

Compound Name2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl 3-methylbutanoate
PubChem CID143183681
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCCC1=CC(=O)C=CC1=O
InChIInChI=1S/C13H16O4/c1-9(2)7-13(16)17-6-5-10-8-11(14)3-4-12(10)15/h3-4,8-9H,5-7H2,1-2H3
InChIKeyNSFLMVPAKNABRK-UHFFFAOYSA-N
XLogP1.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl 3-methylbutanoate 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 2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl 3-methylbutanoate?
The IUPAC name of 2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl 3-methylbutanoate (CID 143183681) is 2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl 3-methylbutanoate.
What is the SMILES notation for 2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl 3-methylbutanoate?
The canonical SMILES for 2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl 3-methylbutanoate is CC(C)CC(=O)OCCC1=CC(=O)C=CC1=O.
What is the InChIKey of 2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl 3-methylbutanoate?
The InChIKey is NSFLMVPAKNABRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(2)7-13(16)17-6-5-10-8-11(14)3-4-12(10)15/h3-4,8-9H,5-7H2,1-2H3.
What are the key properties of 2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl 3-methylbutanoate?
2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl 3-methylbutanoate has a molecular weight of 236.27 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl 3-methylbutanoate is sourced from PubChem (CID 143183681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).