3-butyl-4-hydroxycyclobut-3-ene-1,2-dione

C8H10O3 — CID 14562973

IUPAC3-butyl-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCCCCc1c(O)c(=O)c1=O
InChIInChI=1S/C8H10O3/c1-2-3-4-5-6(9)8(11)7(5)10/h9H,2-4H2,1H3
InChIKeyVYBAQOIQQCVXMW-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.33
Rot. Bonds3

About 3-butyl-4-hydroxycyclobut-3-ene-1,2-dione

3-butyl-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 14562973) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 3-butyl-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-butyl-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID14562973
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name3-butyl-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCCCCc1c(O)c(=O)c1=O
InChIInChI=1S/C8H10O3/c1-2-3-4-5-6(9)8(11)7(5)10/h9H,2-4H2,1H3
InChIKeyVYBAQOIQQCVXMW-UHFFFAOYSA-N
XLogP0.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.33
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-butyl-4-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-butyl-4-hydroxycyclobut-3-ene-1,2-dione (CID 14562973) is 3-butyl-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-butyl-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-butyl-4-hydroxycyclobut-3-ene-1,2-dione is CCCCc1c(O)c(=O)c1=O.
What is the InChIKey of 3-butyl-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is VYBAQOIQQCVXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-2-3-4-5-6(9)8(11)7(5)10/h9H,2-4H2,1H3.
What are the key properties of 3-butyl-4-hydroxycyclobut-3-ene-1,2-dione?
3-butyl-4-hydroxycyclobut-3-ene-1,2-dione has a molecular weight of 154.16 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 14562973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).