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

C14H20O4 — CID 23646340

IUPAC2,5-dihydroxy-3-octylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIInChI=1S/C14H20O4/c1-2-3-4-5-6-7-8-10-13(17)11(15)9-12(16)14(10)18/h9,15,18H,2-8H2,1H3
InChIKeyFQAUQBOULILEAV-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.14
Rot. Bonds7

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

2,5-dihydroxy-3-octylcyclohexa-2,5-diene-1,4-dione (PubChem CID 23646340) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2,5-dihydroxy-3-octylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dihydroxy-3-octylcyclohexa-2,5-diene-1,4-dione
PubChem CID23646340
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2,5-dihydroxy-3-octylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIInChI=1S/C14H20O4/c1-2-3-4-5-6-7-8-10-13(17)11(15)9-12(16)14(10)18/h9,15,18H,2-8H2,1H3
InChIKeyFQAUQBOULILEAV-UHFFFAOYSA-N
XLogP3.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.14
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-octylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dihydroxy-3-octylcyclohexa-2,5-diene-1,4-dione (CID 23646340) is 2,5-dihydroxy-3-octylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dihydroxy-3-octylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dihydroxy-3-octylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCC1=C(O)C(=O)C=C(O)C1=O.
What is the InChIKey of 2,5-dihydroxy-3-octylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is FQAUQBOULILEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-2-3-4-5-6-7-8-10-13(17)11(15)9-12(16)14(10)18/h9,15,18H,2-8H2,1H3.
What are the key properties of 2,5-dihydroxy-3-octylcyclohexa-2,5-diene-1,4-dione?
2,5-dihydroxy-3-octylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 252.31 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-3-octylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 23646340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).