3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one

C13H20O2 — CID 11252779

IUPAC3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one
SMILESC=CCC1CCC(OCC(C)C)=CC1=O
InChIInChI=1S/C13H20O2/c1-4-5-11-6-7-12(8-13(11)14)15-9-10(2)3/h4,8,10-11H,1,5-7,9H2,2-3H3
InChIKeyUYXVIFHCSJABPM-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.10
Rot. Bonds5

About 3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one

3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one (PubChem CID 11252779) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one
PubChem CID11252779
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one
SMILESC=CCC1CCC(OCC(C)C)=CC1=O
InChIInChI=1S/C13H20O2/c1-4-5-11-6-7-12(8-13(11)14)15-9-10(2)3/h4,8,10-11H,1,5-7,9H2,2-3H3
InChIKeyUYXVIFHCSJABPM-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.10
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 3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one?
The IUPAC name of 3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one (CID 11252779) is 3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one?
The canonical SMILES for 3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one is C=CCC1CCC(OCC(C)C)=CC1=O.
What is the InChIKey of 3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one?
The InChIKey is UYXVIFHCSJABPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-5-11-6-7-12(8-13(11)14)15-9-10(2)3/h4,8,10-11H,1,5-7,9H2,2-3H3.
What are the key properties of 3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one?
3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one is sourced from PubChem (CID 11252779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).