2,5-dihydroxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione

C21H34O4 — CID 4187769

IUPAC2,5-dihydroxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIInChI=1S/C21H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(24)18(22)16-19(23)21(17)25/h16,22,25H,2-15H2,1H3
InChIKeyGXDURRGUXLDZKN-UHFFFAOYSA-N
MW350.50 g/mol
LogP5.87
Rot. Bonds14

About 2,5-dihydroxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione

2,5-dihydroxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione (PubChem CID 4187769) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 2,5-dihydroxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dihydroxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione
PubChem CID4187769
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name2,5-dihydroxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIInChI=1S/C21H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(24)18(22)16-19(23)21(17)25/h16,22,25H,2-15H2,1H3
InChIKeyGXDURRGUXLDZKN-UHFFFAOYSA-N
XLogP5.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.87
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-pentadecylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dihydroxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione (CID 4187769) is 2,5-dihydroxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dihydroxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dihydroxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O.
What is the InChIKey of 2,5-dihydroxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is GXDURRGUXLDZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(24)18(22)16-19(23)21(17)25/h16,22,25H,2-15H2,1H3.
What are the key properties of 2,5-dihydroxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione?
2,5-dihydroxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 350.50 g/mol, XLogP of 5.87, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 4187769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).