2-(3-hydroxybutyl)cyclohexa-2,5-diene-1,4-dione

C10H12O3 — CID 70287244

IUPAC2-(3-hydroxybutyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(O)CCC1=CC(=O)C=CC1=O
InChIInChI=1S/C10H12O3/c1-7(11)2-3-8-6-9(12)4-5-10(8)13/h4-7,11H,2-3H2,1H3
InChIKeyCNUPFUSKCSHPHR-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.78
Rot. Bonds3

About 2-(3-hydroxybutyl)cyclohexa-2,5-diene-1,4-dione

2-(3-hydroxybutyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 70287244) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 2-(3-hydroxybutyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(3-hydroxybutyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID70287244
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name2-(3-hydroxybutyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(O)CCC1=CC(=O)C=CC1=O
InChIInChI=1S/C10H12O3/c1-7(11)2-3-8-6-9(12)4-5-10(8)13/h4-7,11H,2-3H2,1H3
InChIKeyCNUPFUSKCSHPHR-UHFFFAOYSA-N
XLogP0.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-hydroxybutyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(3-hydroxybutyl)cyclohexa-2,5-diene-1,4-dione (CID 70287244) is 2-(3-hydroxybutyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(3-hydroxybutyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(3-hydroxybutyl)cyclohexa-2,5-diene-1,4-dione is CC(O)CCC1=CC(=O)C=CC1=O.
What is the InChIKey of 2-(3-hydroxybutyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is CNUPFUSKCSHPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-7(11)2-3-8-6-9(12)4-5-10(8)13/h4-7,11H,2-3H2,1H3.
What are the key properties of 2-(3-hydroxybutyl)cyclohexa-2,5-diene-1,4-dione?
2-(3-hydroxybutyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 180.20 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 70287244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).