3-ethoxy-6-prop-2-ynylcyclohex-2-en-1-one

C11H14O2 — CID 90205364

IUPAC3-ethoxy-6-prop-2-ynylcyclohex-2-en-1-one
SMILESC#CCC1CCC(OCC)=CC1=O
InChIInChI=1S/C11H14O2/c1-3-5-9-6-7-10(13-4-2)8-11(9)12/h1,8-9H,4-7H2,2H3
InChIKeyKWOUOYZBVSWBNE-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.91
Rot. Bonds3

About 3-ethoxy-6-prop-2-ynylcyclohex-2-en-1-one

3-ethoxy-6-prop-2-ynylcyclohex-2-en-1-one (PubChem CID 90205364) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-ethoxy-6-prop-2-ynylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-ethoxy-6-prop-2-ynylcyclohex-2-en-1-one
PubChem CID90205364
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name3-ethoxy-6-prop-2-ynylcyclohex-2-en-1-one
SMILESC#CCC1CCC(OCC)=CC1=O
InChIInChI=1S/C11H14O2/c1-3-5-9-6-7-10(13-4-2)8-11(9)12/h1,8-9H,4-7H2,2H3
InChIKeyKWOUOYZBVSWBNE-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-6-prop-2-ynylcyclohex-2-en-1-one?
The IUPAC name of 3-ethoxy-6-prop-2-ynylcyclohex-2-en-1-one (CID 90205364) is 3-ethoxy-6-prop-2-ynylcyclohex-2-en-1-one.
What is the SMILES notation for 3-ethoxy-6-prop-2-ynylcyclohex-2-en-1-one?
The canonical SMILES for 3-ethoxy-6-prop-2-ynylcyclohex-2-en-1-one is C#CCC1CCC(OCC)=CC1=O.
What is the InChIKey of 3-ethoxy-6-prop-2-ynylcyclohex-2-en-1-one?
The InChIKey is KWOUOYZBVSWBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-3-5-9-6-7-10(13-4-2)8-11(9)12/h1,8-9H,4-7H2,2H3.
What are the key properties of 3-ethoxy-6-prop-2-ynylcyclohex-2-en-1-one?
3-ethoxy-6-prop-2-ynylcyclohex-2-en-1-one has a molecular weight of 178.23 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-6-prop-2-ynylcyclohex-2-en-1-one is sourced from PubChem (CID 90205364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).