3-ethoxy-2-hexylcyclobut-2-en-1-one

C12H20O2 — CID 102177365

IUPAC3-ethoxy-2-hexylcyclobut-2-en-1-one
SMILESCCCCCCC1=C(OCC)CC1=O
InChIInChI=1S/C12H20O2/c1-3-5-6-7-8-10-11(13)9-12(10)14-4-2/h3-9H2,1-2H3
InChIKeyZBVPKTSHFVGKRL-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.22
Rot. Bonds7

About 3-ethoxy-2-hexylcyclobut-2-en-1-one

3-ethoxy-2-hexylcyclobut-2-en-1-one (PubChem CID 102177365) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-ethoxy-2-hexylcyclobut-2-en-1-one.

Molecular Properties

Compound Name3-ethoxy-2-hexylcyclobut-2-en-1-one
PubChem CID102177365
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-ethoxy-2-hexylcyclobut-2-en-1-one
SMILESCCCCCCC1=C(OCC)CC1=O
InChIInChI=1S/C12H20O2/c1-3-5-6-7-8-10-11(13)9-12(10)14-4-2/h3-9H2,1-2H3
InChIKeyZBVPKTSHFVGKRL-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-hexylcyclobut-2-en-1-one?
The IUPAC name of 3-ethoxy-2-hexylcyclobut-2-en-1-one (CID 102177365) is 3-ethoxy-2-hexylcyclobut-2-en-1-one.
What is the SMILES notation for 3-ethoxy-2-hexylcyclobut-2-en-1-one?
The canonical SMILES for 3-ethoxy-2-hexylcyclobut-2-en-1-one is CCCCCCC1=C(OCC)CC1=O.
What is the InChIKey of 3-ethoxy-2-hexylcyclobut-2-en-1-one?
The InChIKey is ZBVPKTSHFVGKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-5-6-7-8-10-11(13)9-12(10)14-4-2/h3-9H2,1-2H3.
What are the key properties of 3-ethoxy-2-hexylcyclobut-2-en-1-one?
3-ethoxy-2-hexylcyclobut-2-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-hexylcyclobut-2-en-1-one is sourced from PubChem (CID 102177365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).