2-methyl-5-[1-[1-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione

C18H18O5 — CID 20537787

IUPAC2-methyl-5-[1-[1-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C(C)OC(C)C2=CC(=O)C(C)=CC2=O)=CC1=O
InChIInChI=1S/C18H18O5/c1-9-5-17(21)13(7-15(9)19)11(3)23-12(4)14-8-16(20)10(2)6-18(14)22/h5-8,11-12H,1-4H3
InChIKeyPZSLUFHKOHSQIT-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.83
Rot. Bonds4

About 2-methyl-5-[1-[1-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione

2-methyl-5-[1-[1-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 20537787) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-methyl-5-[1-[1-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methyl-5-[1-[1-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID20537787
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name2-methyl-5-[1-[1-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C(C)OC(C)C2=CC(=O)C(C)=CC2=O)=CC1=O
InChIInChI=1S/C18H18O5/c1-9-5-17(21)13(7-15(9)19)11(3)23-12(4)14-8-16(20)10(2)6-18(14)22/h5-8,11-12H,1-4H3
InChIKeyPZSLUFHKOHSQIT-UHFFFAOYSA-N
XLogP1.83
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-5-[1-[1-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethyl]cyclohexa-2,5-diene-1,4-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 2-methyl-5-[1-[1-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methyl-5-[1-[1-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione (CID 20537787) is 2-methyl-5-[1-[1-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methyl-5-[1-[1-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methyl-5-[1-[1-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(C(C)OC(C)C2=CC(=O)C(C)=CC2=O)=CC1=O.
What is the InChIKey of 2-methyl-5-[1-[1-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is PZSLUFHKOHSQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-9-5-17(21)13(7-15(9)19)11(3)23-12(4)14-8-16(20)10(2)6-18(14)22/h5-8,11-12H,1-4H3.
What are the key properties of 2-methyl-5-[1-[1-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione?
2-methyl-5-[1-[1-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 314.34 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-[1-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 20537787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).