3-butoxy-4-ethylcyclobut-3-ene-1,2-dione

C10H14O3 — CID 12555054

IUPAC3-butoxy-4-ethylcyclobut-3-ene-1,2-dione
SMILESCCCCOc1c(CC)c(=O)c1=O
InChIInChI=1S/C10H14O3/c1-3-5-6-13-10-7(4-2)8(11)9(10)12/h3-6H2,1-2H3
InChIKeyARDJWJOGCUTPJN-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.02
Rot. Bonds5

About 3-butoxy-4-ethylcyclobut-3-ene-1,2-dione

3-butoxy-4-ethylcyclobut-3-ene-1,2-dione (PubChem CID 12555054) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-butoxy-4-ethylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-butoxy-4-ethylcyclobut-3-ene-1,2-dione
PubChem CID12555054
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name3-butoxy-4-ethylcyclobut-3-ene-1,2-dione
SMILESCCCCOc1c(CC)c(=O)c1=O
InChIInChI=1S/C10H14O3/c1-3-5-6-13-10-7(4-2)8(11)9(10)12/h3-6H2,1-2H3
InChIKeyARDJWJOGCUTPJN-UHFFFAOYSA-N
XLogP1.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4-ethylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-butoxy-4-ethylcyclobut-3-ene-1,2-dione (CID 12555054) is 3-butoxy-4-ethylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-butoxy-4-ethylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-butoxy-4-ethylcyclobut-3-ene-1,2-dione is CCCCOc1c(CC)c(=O)c1=O.
What is the InChIKey of 3-butoxy-4-ethylcyclobut-3-ene-1,2-dione?
The InChIKey is ARDJWJOGCUTPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-5-6-13-10-7(4-2)8(11)9(10)12/h3-6H2,1-2H3.
What are the key properties of 3-butoxy-4-ethylcyclobut-3-ene-1,2-dione?
3-butoxy-4-ethylcyclobut-3-ene-1,2-dione has a molecular weight of 182.22 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-ethylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 12555054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).