3-ethyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione

C9H12O3 — CID 11321188

IUPAC3-ethyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCCc1c(OC(C)C)c(=O)c1=O
InChIInChI=1S/C9H12O3/c1-4-6-7(10)8(11)9(6)12-5(2)3/h5H,4H2,1-3H3
InChIKeyGUNBWSJMHVHETL-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.63
Rot. Bonds3

About 3-ethyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione

3-ethyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione (PubChem CID 11321188) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-ethyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
PubChem CID11321188
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-ethyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCCc1c(OC(C)C)c(=O)c1=O
InChIInChI=1S/C9H12O3/c1-4-6-7(10)8(11)9(6)12-5(2)3/h5H,4H2,1-3H3
InChIKeyGUNBWSJMHVHETL-UHFFFAOYSA-N
XLogP0.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.63
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-ethyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione (CID 11321188) is 3-ethyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione is CCc1c(OC(C)C)c(=O)c1=O.
What is the InChIKey of 3-ethyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The InChIKey is GUNBWSJMHVHETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-4-6-7(10)8(11)9(6)12-5(2)3/h5H,4H2,1-3H3.
What are the key properties of 3-ethyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
3-ethyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione has a molecular weight of 168.19 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11321188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).