2-cyclopropyl-3-ethoxy-4-hydroxycyclobut-2-en-1-one

C9H12O3 — CID 123940612

IUPAC2-cyclopropyl-3-ethoxy-4-hydroxycyclobut-2-en-1-one
SMILESCCOC1=C(C2CC2)C(=O)C1O
InChIInChI=1S/C9H12O3/c1-2-12-9-6(5-3-4-5)7(10)8(9)11/h5,8,11H,2-4H2,1H3
InChIKeyFLENAEVZKWUGPL-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.63
Rot. Bonds3

About 2-cyclopropyl-3-ethoxy-4-hydroxycyclobut-2-en-1-one

2-cyclopropyl-3-ethoxy-4-hydroxycyclobut-2-en-1-one (PubChem CID 123940612) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-cyclopropyl-3-ethoxy-4-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2-cyclopropyl-3-ethoxy-4-hydroxycyclobut-2-en-1-one
PubChem CID123940612
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-cyclopropyl-3-ethoxy-4-hydroxycyclobut-2-en-1-one
SMILESCCOC1=C(C2CC2)C(=O)C1O
InChIInChI=1S/C9H12O3/c1-2-12-9-6(5-3-4-5)7(10)8(9)11/h5,8,11H,2-4H2,1H3
InChIKeyFLENAEVZKWUGPL-UHFFFAOYSA-N
XLogP0.63
TPSA46.53 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 ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 10987581
2-Tert-butyl-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one
CID 14964177

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-ethoxy-4-hydroxycyclobut-2-en-1-one?
The IUPAC name of 2-cyclopropyl-3-ethoxy-4-hydroxycyclobut-2-en-1-one (CID 123940612) is 2-cyclopropyl-3-ethoxy-4-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 2-cyclopropyl-3-ethoxy-4-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 2-cyclopropyl-3-ethoxy-4-hydroxycyclobut-2-en-1-one is CCOC1=C(C2CC2)C(=O)C1O.
What is the InChIKey of 2-cyclopropyl-3-ethoxy-4-hydroxycyclobut-2-en-1-one?
The InChIKey is FLENAEVZKWUGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-12-9-6(5-3-4-5)7(10)8(9)11/h5,8,11H,2-4H2,1H3.
What are the key properties of 2-cyclopropyl-3-ethoxy-4-hydroxycyclobut-2-en-1-one?
2-cyclopropyl-3-ethoxy-4-hydroxycyclobut-2-en-1-one has a molecular weight of 168.19 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-ethoxy-4-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 123940612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).