2,5-didecoxycyclohexa-2,5-diene-1,4-dione

C26H44O4 — CID 21450643

IUPAC2,5-didecoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCOC1=CC(=O)C(OCCCCCCCCCC)=CC1=O
InChIInChI=1S/C26H44O4/c1-3-5-7-9-11-13-15-17-19-29-25-21-24(28)26(22-23(25)27)30-20-18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeyCDAYIOGLYFYJOS-UHFFFAOYSA-N
MW420.63 g/mol
LogP7.22
Rot. Bonds20

About 2,5-didecoxycyclohexa-2,5-diene-1,4-dione

2,5-didecoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 21450643) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is 2,5-didecoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-didecoxycyclohexa-2,5-diene-1,4-dione
PubChem CID21450643
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Name2,5-didecoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCOC1=CC(=O)C(OCCCCCCCCCC)=CC1=O
InChIInChI=1S/C26H44O4/c1-3-5-7-9-11-13-15-17-19-29-25-21-24(28)26(22-23(25)27)30-20-18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeyCDAYIOGLYFYJOS-UHFFFAOYSA-N
XLogP7.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,5-didecoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-didecoxycyclohexa-2,5-diene-1,4-dione (CID 21450643) is 2,5-didecoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-didecoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-didecoxycyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCOC1=CC(=O)C(OCCCCCCCCCC)=CC1=O.
What is the InChIKey of 2,5-didecoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is CDAYIOGLYFYJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O4/c1-3-5-7-9-11-13-15-17-19-29-25-21-24(28)26(22-23(25)27)30-20-18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3.
What are the key properties of 2,5-didecoxycyclohexa-2,5-diene-1,4-dione?
2,5-didecoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 420.63 g/mol, XLogP of 7.22, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-didecoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 21450643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).