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

C9H10O4 — CID 821413

IUPAC2,5-dihydroxy-3-propylcyclohexa-2,5-diene-1,4-dione
SMILESCCCC1=C(O)C(=O)C=C(O)C1=O
InChIInChI=1S/C9H10O4/c1-2-3-5-8(12)6(10)4-7(11)9(5)13/h4,10,13H,2-3H2,1H3
InChIKeyHNLUOCXHVFBXDH-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.19
Rot. Bonds2

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

2,5-dihydroxy-3-propylcyclohexa-2,5-diene-1,4-dione (PubChem CID 821413) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 2,5-dihydroxy-3-propylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dihydroxy-3-propylcyclohexa-2,5-diene-1,4-dione
PubChem CID821413
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name2,5-dihydroxy-3-propylcyclohexa-2,5-diene-1,4-dione
SMILESCCCC1=C(O)C(=O)C=C(O)C1=O
InChIInChI=1S/C9H10O4/c1-2-3-5-8(12)6(10)4-7(11)9(5)13/h4,10,13H,2-3H2,1H3
InChIKeyHNLUOCXHVFBXDH-UHFFFAOYSA-N
XLogP1.19
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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-propylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dihydroxy-3-propylcyclohexa-2,5-diene-1,4-dione (CID 821413) is 2,5-dihydroxy-3-propylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dihydroxy-3-propylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dihydroxy-3-propylcyclohexa-2,5-diene-1,4-dione is CCCC1=C(O)C(=O)C=C(O)C1=O.
What is the InChIKey of 2,5-dihydroxy-3-propylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is HNLUOCXHVFBXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-2-3-5-8(12)6(10)4-7(11)9(5)13/h4,10,13H,2-3H2,1H3.
What are the key properties of 2,5-dihydroxy-3-propylcyclohexa-2,5-diene-1,4-dione?
2,5-dihydroxy-3-propylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 182.17 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-3-propylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 821413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).