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

C18H18O5 — CID 2729492

IUPAC2-methyl-5-[2-[2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(CCOCCC2=CC(=O)C(C)=CC2=O)=CC1=O
InChIInChI=1S/C18H18O5/c1-11-7-17(21)13(9-15(11)19)3-5-23-6-4-14-10-16(20)12(2)8-18(14)22/h7-10H,3-6H2,1-2H3
InChIKeyYXORNPYTQVCSAC-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.83
Rot. Bonds6

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

2-methyl-5-[2-[2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 2729492) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-methyl-5-[2-[2-(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-[2-[2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID2729492
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name2-methyl-5-[2-[2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(CCOCCC2=CC(=O)C(C)=CC2=O)=CC1=O
InChIInChI=1S/C18H18O5/c1-11-7-17(21)13(9-15(11)19)3-5-23-6-4-14-10-16(20)12(2)8-18(14)22/h7-10H,3-6H2,1-2H3
InChIKeyYXORNPYTQVCSAC-UHFFFAOYSA-N
XLogP1.83
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
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': '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-(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-[2-[2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione (CID 2729492) is 2-methyl-5-[2-[2-(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-[2-[2-(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-[2-[2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(CCOCCC2=CC(=O)C(C)=CC2=O)=CC1=O.
What is the InChIKey of 2-methyl-5-[2-[2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is YXORNPYTQVCSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-11-7-17(21)13(9-15(11)19)3-5-23-6-4-14-10-16(20)12(2)8-18(14)22/h7-10H,3-6H2,1-2H3.
What are the key properties of 2-methyl-5-[2-[2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione?
2-methyl-5-[2-[2-(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, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-[2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethoxy]ethyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 2729492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).