3-hydroxy-4-(3-methylbutyl)cyclobut-3-ene-1,2-dione

C9H12O3 — CID 159946549

IUPAC3-hydroxy-4-(3-methylbutyl)cyclobut-3-ene-1,2-dione
SMILESCC(C)CCc1c(O)c(=O)c1=O
InChIInChI=1S/C9H12O3/c1-5(2)3-4-6-7(10)9(12)8(6)11/h5,10H,3-4H2,1-2H3
InChIKeyRCDWUKDVLYIUET-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.58
Rot. Bonds3

About 3-hydroxy-4-(3-methylbutyl)cyclobut-3-ene-1,2-dione

3-hydroxy-4-(3-methylbutyl)cyclobut-3-ene-1,2-dione (PubChem CID 159946549) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-hydroxy-4-(3-methylbutyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-hydroxy-4-(3-methylbutyl)cyclobut-3-ene-1,2-dione
PubChem CID159946549
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-hydroxy-4-(3-methylbutyl)cyclobut-3-ene-1,2-dione
SMILESCC(C)CCc1c(O)c(=O)c1=O
InChIInChI=1S/C9H12O3/c1-5(2)3-4-6-7(10)9(12)8(6)11/h5,10H,3-4H2,1-2H3
InChIKeyRCDWUKDVLYIUET-UHFFFAOYSA-N
XLogP0.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(3-methylbutyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-hydroxy-4-(3-methylbutyl)cyclobut-3-ene-1,2-dione (CID 159946549) is 3-hydroxy-4-(3-methylbutyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-hydroxy-4-(3-methylbutyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-hydroxy-4-(3-methylbutyl)cyclobut-3-ene-1,2-dione is CC(C)CCc1c(O)c(=O)c1=O.
What is the InChIKey of 3-hydroxy-4-(3-methylbutyl)cyclobut-3-ene-1,2-dione?
The InChIKey is RCDWUKDVLYIUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-5(2)3-4-6-7(10)9(12)8(6)11/h5,10H,3-4H2,1-2H3.
What are the key properties of 3-hydroxy-4-(3-methylbutyl)cyclobut-3-ene-1,2-dione?
3-hydroxy-4-(3-methylbutyl)cyclobut-3-ene-1,2-dione has a molecular weight of 168.19 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(3-methylbutyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 159946549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).