3,4-di(propan-2-yl)cyclobut-3-ene-1,2-dione

C10H14O2 — CID 12555047

IUPAC3,4-di(propan-2-yl)cyclobut-3-ene-1,2-dione
SMILESCC(C)c1c(C(C)C)c(=O)c1=O
InChIInChI=1S/C10H14O2/c1-5(2)7-8(6(3)4)10(12)9(7)11/h5-6H,1-4H3
InChIKeyTYJFSUYUXGOXGB-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.53
Rot. Bonds2

About 3,4-di(propan-2-yl)cyclobut-3-ene-1,2-dione

3,4-di(propan-2-yl)cyclobut-3-ene-1,2-dione (PubChem CID 12555047) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 3,4-di(propan-2-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-di(propan-2-yl)cyclobut-3-ene-1,2-dione
PubChem CID12555047
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name3,4-di(propan-2-yl)cyclobut-3-ene-1,2-dione
SMILESCC(C)c1c(C(C)C)c(=O)c1=O
InChIInChI=1S/C10H14O2/c1-5(2)7-8(6(3)4)10(12)9(7)11/h5-6H,1-4H3
InChIKeyTYJFSUYUXGOXGB-UHFFFAOYSA-N
XLogP1.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,4-di(propan-2-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-di(propan-2-yl)cyclobut-3-ene-1,2-dione (CID 12555047) is 3,4-di(propan-2-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-di(propan-2-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-di(propan-2-yl)cyclobut-3-ene-1,2-dione is CC(C)c1c(C(C)C)c(=O)c1=O.
What is the InChIKey of 3,4-di(propan-2-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is TYJFSUYUXGOXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-5(2)7-8(6(3)4)10(12)9(7)11/h5-6H,1-4H3.
What are the key properties of 3,4-di(propan-2-yl)cyclobut-3-ene-1,2-dione?
3,4-di(propan-2-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 166.22 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(propan-2-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 12555047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).