2-ethoxy-2,5-dimethyl-3-prop-2-enylcyclopentan-1-one

C12H20O2 — CID 45098825

IUPAC2-ethoxy-2,5-dimethyl-3-prop-2-enylcyclopentan-1-one
SMILESC=CCC1CC(C)C(=O)C1(C)OCC
InChIInChI=1S/C12H20O2/c1-5-7-10-8-9(3)11(13)12(10,4)14-6-2/h5,9-10H,1,6-8H2,2-4H3
InChIKeyODKNDZZJQQZAKR-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.58
Rot. Bonds4

About 2-ethoxy-2,5-dimethyl-3-prop-2-enylcyclopentan-1-one

2-ethoxy-2,5-dimethyl-3-prop-2-enylcyclopentan-1-one (PubChem CID 45098825) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-ethoxy-2,5-dimethyl-3-prop-2-enylcyclopentan-1-one.

Molecular Properties

Compound Name2-ethoxy-2,5-dimethyl-3-prop-2-enylcyclopentan-1-one
PubChem CID45098825
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-ethoxy-2,5-dimethyl-3-prop-2-enylcyclopentan-1-one
SMILESC=CCC1CC(C)C(=O)C1(C)OCC
InChIInChI=1S/C12H20O2/c1-5-7-10-8-9(3)11(13)12(10,4)14-6-2/h5,9-10H,1,6-8H2,2-4H3
InChIKeyODKNDZZJQQZAKR-UHFFFAOYSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2,5-dimethyl-3-prop-2-enylcyclopentan-1-one?
The IUPAC name of 2-ethoxy-2,5-dimethyl-3-prop-2-enylcyclopentan-1-one (CID 45098825) is 2-ethoxy-2,5-dimethyl-3-prop-2-enylcyclopentan-1-one.
What is the SMILES notation for 2-ethoxy-2,5-dimethyl-3-prop-2-enylcyclopentan-1-one?
The canonical SMILES for 2-ethoxy-2,5-dimethyl-3-prop-2-enylcyclopentan-1-one is C=CCC1CC(C)C(=O)C1(C)OCC.
What is the InChIKey of 2-ethoxy-2,5-dimethyl-3-prop-2-enylcyclopentan-1-one?
The InChIKey is ODKNDZZJQQZAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-7-10-8-9(3)11(13)12(10,4)14-6-2/h5,9-10H,1,6-8H2,2-4H3.
What are the key properties of 2-ethoxy-2,5-dimethyl-3-prop-2-enylcyclopentan-1-one?
2-ethoxy-2,5-dimethyl-3-prop-2-enylcyclopentan-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2,5-dimethyl-3-prop-2-enylcyclopentan-1-one is sourced from PubChem (CID 45098825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).