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

C20H22O6 — CID 2729489

IUPAC2-methyl-5-[2-[2-[2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(CCOCCOCCC2=CC(=O)C(C)=CC2=O)=CC1=O
InChIInChI=1S/C20H22O6/c1-13-9-19(23)15(11-17(13)21)3-5-25-7-8-26-6-4-16-12-18(22)14(2)10-20(16)24/h9-12H,3-8H2,1-2H3
InChIKeyUZWAYAXDRBBHKE-UHFFFAOYSA-N
MW358.39 g/mol
LogP1.85
Rot. Bonds9

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

2-methyl-5-[2-[2-[2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 2729489) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is 2-methyl-5-[2-[2-[2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methyl-5-[2-[2-[2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID2729489
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name2-methyl-5-[2-[2-[2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(CCOCCOCCC2=CC(=O)C(C)=CC2=O)=CC1=O
InChIInChI=1S/C20H22O6/c1-13-9-19(23)15(11-17(13)21)3-5-25-7-8-26-6-4-16-12-18(22)14(2)10-20(16)24/h9-12H,3-8H2,1-2H3
InChIKeyUZWAYAXDRBBHKE-UHFFFAOYSA-N
XLogP1.85
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-[2-[2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methyl-5-[2-[2-[2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione (CID 2729489) is 2-methyl-5-[2-[2-[2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methyl-5-[2-[2-[2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methyl-5-[2-[2-[2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(CCOCCOCCC2=CC(=O)C(C)=CC2=O)=CC1=O.
What is the InChIKey of 2-methyl-5-[2-[2-[2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is UZWAYAXDRBBHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-13-9-19(23)15(11-17(13)21)3-5-25-7-8-26-6-4-16-12-18(22)14(2)10-20(16)24/h9-12H,3-8H2,1-2H3.
What are the key properties of 2-methyl-5-[2-[2-[2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione?
2-methyl-5-[2-[2-[2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 358.39 g/mol, XLogP of 1.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-[2-[2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 2729489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).