3-(2,2-dimethylpropyl)-4-ethoxycyclobut-3-ene-1,2-dione

C11H16O3 — CID 119095075

IUPAC3-(2,2-dimethylpropyl)-4-ethoxycyclobut-3-ene-1,2-dione
SMILESCCOc1c(CC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C11H16O3/c1-5-14-10-7(6-11(2,3)4)8(12)9(10)13/h5-6H2,1-4H3
InChIKeyJFQNMNIZYKCGPA-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.27
Rot. Bonds3

About 3-(2,2-dimethylpropyl)-4-ethoxycyclobut-3-ene-1,2-dione

3-(2,2-dimethylpropyl)-4-ethoxycyclobut-3-ene-1,2-dione (PubChem CID 119095075) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-4-ethoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-4-ethoxycyclobut-3-ene-1,2-dione
PubChem CID119095075
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-(2,2-dimethylpropyl)-4-ethoxycyclobut-3-ene-1,2-dione
SMILESCCOc1c(CC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C11H16O3/c1-5-14-10-7(6-11(2,3)4)8(12)9(10)13/h5-6H2,1-4H3
InChIKeyJFQNMNIZYKCGPA-UHFFFAOYSA-N
XLogP1.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.27
H-Bond Donors ≤ 50
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-(2,2-dimethylpropyl)-4-ethoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2,2-dimethylpropyl)-4-ethoxycyclobut-3-ene-1,2-dione (CID 119095075) is 3-(2,2-dimethylpropyl)-4-ethoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-4-ethoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2,2-dimethylpropyl)-4-ethoxycyclobut-3-ene-1,2-dione is CCOc1c(CC(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-(2,2-dimethylpropyl)-4-ethoxycyclobut-3-ene-1,2-dione?
The InChIKey is JFQNMNIZYKCGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-5-14-10-7(6-11(2,3)4)8(12)9(10)13/h5-6H2,1-4H3.
What are the key properties of 3-(2,2-dimethylpropyl)-4-ethoxycyclobut-3-ene-1,2-dione?
3-(2,2-dimethylpropyl)-4-ethoxycyclobut-3-ene-1,2-dione has a molecular weight of 196.25 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-4-ethoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 119095075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).