2,5-dihydroxy-3,6-di(undecyl)cyclohexa-2,5-diene-1,4-dione

C28H48O4 — CID 502616

IUPAC2,5-dihydroxy-3,6-di(undecyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCC1=C(O)C(=O)C(CCCCCCCCCCC)=C(O)C1=O
InChIInChI=1S/C28H48O4/c1-3-5-7-9-11-13-15-17-19-21-23-25(29)27(31)24(28(32)26(23)30)22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-22H2,1-2H3
InChIKeyYOTYARBMHXQFBL-UHFFFAOYSA-N
MW448.69 g/mol
LogP8.60
Rot. Bonds20

About 2,5-dihydroxy-3,6-di(undecyl)cyclohexa-2,5-diene-1,4-dione

2,5-dihydroxy-3,6-di(undecyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 502616) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is 2,5-dihydroxy-3,6-di(undecyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dihydroxy-3,6-di(undecyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID502616
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Name2,5-dihydroxy-3,6-di(undecyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCC1=C(O)C(=O)C(CCCCCCCCCCC)=C(O)C1=O
InChIInChI=1S/C28H48O4/c1-3-5-7-9-11-13-15-17-19-21-23-25(29)27(31)24(28(32)26(23)30)22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-22H2,1-2H3
InChIKeyYOTYARBMHXQFBL-UHFFFAOYSA-N
XLogP8.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 58.60
H-Bond Donors ≤ 52
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-dihydroxy-3,6-di(undecyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dihydroxy-3,6-di(undecyl)cyclohexa-2,5-diene-1,4-dione (CID 502616) is 2,5-dihydroxy-3,6-di(undecyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dihydroxy-3,6-di(undecyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dihydroxy-3,6-di(undecyl)cyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCCC1=C(O)C(=O)C(CCCCCCCCCCC)=C(O)C1=O.
What is the InChIKey of 2,5-dihydroxy-3,6-di(undecyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is YOTYARBMHXQFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O4/c1-3-5-7-9-11-13-15-17-19-21-23-25(29)27(31)24(28(32)26(23)30)22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-22H2,1-2H3.
What are the key properties of 2,5-dihydroxy-3,6-di(undecyl)cyclohexa-2,5-diene-1,4-dione?
2,5-dihydroxy-3,6-di(undecyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 448.69 g/mol, XLogP of 8.60, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-3,6-di(undecyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 502616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).