3-ethoxy-4-pentylcyclobut-3-ene-1,2-dione

C11H16O3 — CID 10352652

IUPAC3-ethoxy-4-pentylcyclobut-3-ene-1,2-dione
SMILESCCCCCc1c(OCC)c(=O)c1=O
InChIInChI=1S/C11H16O3/c1-3-5-6-7-8-9(12)10(13)11(8)14-4-2/h3-7H2,1-2H3
InChIKeyXBSLMLZPOHMBIZ-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.41
Rot. Bonds6

About 3-ethoxy-4-pentylcyclobut-3-ene-1,2-dione

3-ethoxy-4-pentylcyclobut-3-ene-1,2-dione (PubChem CID 10352652) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-ethoxy-4-pentylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethoxy-4-pentylcyclobut-3-ene-1,2-dione
PubChem CID10352652
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-ethoxy-4-pentylcyclobut-3-ene-1,2-dione
SMILESCCCCCc1c(OCC)c(=O)c1=O
InChIInChI=1S/C11H16O3/c1-3-5-6-7-8-9(12)10(13)11(8)14-4-2/h3-7H2,1-2H3
InChIKeyXBSLMLZPOHMBIZ-UHFFFAOYSA-N
XLogP1.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.41
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-ethoxy-4-pentylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethoxy-4-pentylcyclobut-3-ene-1,2-dione (CID 10352652) is 3-ethoxy-4-pentylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethoxy-4-pentylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethoxy-4-pentylcyclobut-3-ene-1,2-dione is CCCCCc1c(OCC)c(=O)c1=O.
What is the InChIKey of 3-ethoxy-4-pentylcyclobut-3-ene-1,2-dione?
The InChIKey is XBSLMLZPOHMBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-5-6-7-8-9(12)10(13)11(8)14-4-2/h3-7H2,1-2H3.
What are the key properties of 3-ethoxy-4-pentylcyclobut-3-ene-1,2-dione?
3-ethoxy-4-pentylcyclobut-3-ene-1,2-dione has a molecular weight of 196.25 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-pentylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10352652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).