2-(18-hydroxyoctadecyl)cyclohexa-2,5-diene-1,4-dione

C24H40O3 — CID 70402715

IUPAC2-(18-hydroxyoctadecyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(CCCCCCCCCCCCCCCCCCO)=C1
InChIInChI=1S/C24H40O3/c25-20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-22-21-23(26)18-19-24(22)27/h18-19,21,25H,1-17,20H2
InChIKeyCSBDJRAJHMPECW-UHFFFAOYSA-N
MW376.58 g/mol
LogP6.24
Rot. Bonds18

About 2-(18-hydroxyoctadecyl)cyclohexa-2,5-diene-1,4-dione

2-(18-hydroxyoctadecyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 70402715) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is 2-(18-hydroxyoctadecyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(18-hydroxyoctadecyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID70402715
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name2-(18-hydroxyoctadecyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(CCCCCCCCCCCCCCCCCCO)=C1
InChIInChI=1S/C24H40O3/c25-20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-22-21-23(26)18-19-24(22)27/h18-19,21,25H,1-17,20H2
InChIKeyCSBDJRAJHMPECW-UHFFFAOYSA-N
XLogP6.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(18-hydroxyoctadecyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(18-hydroxyoctadecyl)cyclohexa-2,5-diene-1,4-dione (CID 70402715) is 2-(18-hydroxyoctadecyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(18-hydroxyoctadecyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(18-hydroxyoctadecyl)cyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(CCCCCCCCCCCCCCCCCCO)=C1.
What is the InChIKey of 2-(18-hydroxyoctadecyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is CSBDJRAJHMPECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O3/c25-20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-22-21-23(26)18-19-24(22)27/h18-19,21,25H,1-17,20H2.
What are the key properties of 2-(18-hydroxyoctadecyl)cyclohexa-2,5-diene-1,4-dione?
2-(18-hydroxyoctadecyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 376.58 g/mol, XLogP of 6.24, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(18-hydroxyoctadecyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 70402715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).