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

C24H40O2 — CID 23314585

IUPAC2-octadecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCCCCCCC1=CC(=O)C=CC1=O
InChIInChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-21-23(25)19-20-24(22)26/h19-21H,2-18H2,1H3
InChIKeyUPBVJANJSQRZSO-UHFFFAOYSA-N
MW360.58 g/mol
LogP7.27
Rot. Bonds17

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

2-octadecylcyclohexa-2,5-diene-1,4-dione (PubChem CID 23314585) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is 2-octadecylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-octadecylcyclohexa-2,5-diene-1,4-dione
PubChem CID23314585
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Name2-octadecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCCCCCCC1=CC(=O)C=CC1=O
InChIInChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-21-23(25)19-20-24(22)26/h19-21H,2-18H2,1H3
InChIKeyUPBVJANJSQRZSO-UHFFFAOYSA-N
XLogP7.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-octadecylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-octadecylcyclohexa-2,5-diene-1,4-dione (CID 23314585) is 2-octadecylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-octadecylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-octadecylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCCCCCCCCCC1=CC(=O)C=CC1=O.
What is the InChIKey of 2-octadecylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is UPBVJANJSQRZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-21-23(25)19-20-24(22)26/h19-21H,2-18H2,1H3.
What are the key properties of 2-octadecylcyclohexa-2,5-diene-1,4-dione?
2-octadecylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 360.58 g/mol, XLogP of 7.27, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 23314585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).