2-(5,5,5-trihydroxypentyl)cyclohexa-2,5-diene-1,4-dione

C11H14O5 — CID 19746843

IUPAC2-(5,5,5-trihydroxypentyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(CCCCC(O)(O)O)=C1
InChIInChI=1S/C11H14O5/c12-9-4-5-10(13)8(7-9)3-1-2-6-11(14,15)16/h4-5,7,14-16H,1-3,6H2
InChIKeyMSRGMABPFCXFFD-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.19
Rot. Bonds5

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

2-(5,5,5-trihydroxypentyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 19746843) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-(5,5,5-trihydroxypentyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(5,5,5-trihydroxypentyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID19746843
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name2-(5,5,5-trihydroxypentyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(CCCCC(O)(O)O)=C1
InChIInChI=1S/C11H14O5/c12-9-4-5-10(13)8(7-9)3-1-2-6-11(14,15)16/h4-5,7,14-16H,1-3,6H2
InChIKeyMSRGMABPFCXFFD-UHFFFAOYSA-N
XLogP-0.19
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5,5,5-trihydroxypentyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(5,5,5-trihydroxypentyl)cyclohexa-2,5-diene-1,4-dione (CID 19746843) is 2-(5,5,5-trihydroxypentyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(5,5,5-trihydroxypentyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(5,5,5-trihydroxypentyl)cyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(CCCCC(O)(O)O)=C1.
What is the InChIKey of 2-(5,5,5-trihydroxypentyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is MSRGMABPFCXFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c12-9-4-5-10(13)8(7-9)3-1-2-6-11(14,15)16/h4-5,7,14-16H,1-3,6H2.
What are the key properties of 2-(5,5,5-trihydroxypentyl)cyclohexa-2,5-diene-1,4-dione?
2-(5,5,5-trihydroxypentyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 226.23 g/mol, XLogP of -0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5,5-trihydroxypentyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 19746843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).