4-butyl-3-ethoxy-4-ethylcyclobut-2-en-1-one

C12H20O2 — CID 154359057

IUPAC4-butyl-3-ethoxy-4-ethylcyclobut-2-en-1-one
SMILESCCCCC1(CC)C(=O)C=C1OCC
InChIInChI=1S/C12H20O2/c1-4-7-8-12(5-2)10(13)9-11(12)14-6-3/h9H,4-8H2,1-3H3
InChIKeyKNKDHZLHNSRNPA-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.08
Rot. Bonds6

About 4-butyl-3-ethoxy-4-ethylcyclobut-2-en-1-one

4-butyl-3-ethoxy-4-ethylcyclobut-2-en-1-one (PubChem CID 154359057) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 4-butyl-3-ethoxy-4-ethylcyclobut-2-en-1-one.

Molecular Properties

Compound Name4-butyl-3-ethoxy-4-ethylcyclobut-2-en-1-one
PubChem CID154359057
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name4-butyl-3-ethoxy-4-ethylcyclobut-2-en-1-one
SMILESCCCCC1(CC)C(=O)C=C1OCC
InChIInChI=1S/C12H20O2/c1-4-7-8-12(5-2)10(13)9-11(12)14-6-3/h9H,4-8H2,1-3H3
InChIKeyKNKDHZLHNSRNPA-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-ethoxy-4-ethylcyclobut-2-en-1-one?
The IUPAC name of 4-butyl-3-ethoxy-4-ethylcyclobut-2-en-1-one (CID 154359057) is 4-butyl-3-ethoxy-4-ethylcyclobut-2-en-1-one.
What is the SMILES notation for 4-butyl-3-ethoxy-4-ethylcyclobut-2-en-1-one?
The canonical SMILES for 4-butyl-3-ethoxy-4-ethylcyclobut-2-en-1-one is CCCCC1(CC)C(=O)C=C1OCC.
What is the InChIKey of 4-butyl-3-ethoxy-4-ethylcyclobut-2-en-1-one?
The InChIKey is KNKDHZLHNSRNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-7-8-12(5-2)10(13)9-11(12)14-6-3/h9H,4-8H2,1-3H3.
What are the key properties of 4-butyl-3-ethoxy-4-ethylcyclobut-2-en-1-one?
4-butyl-3-ethoxy-4-ethylcyclobut-2-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-ethoxy-4-ethylcyclobut-2-en-1-one is sourced from PubChem (CID 154359057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).