3-(2-methylpropoxy)-5-prop-2-enylcyclopent-2-en-1-one

C12H18O2 — CID 12961492

IUPAC3-(2-methylpropoxy)-5-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1CC(OCC(C)C)=CC1=O
InChIInChI=1S/C12H18O2/c1-4-5-10-6-11(7-12(10)13)14-8-9(2)3/h4,7,9-10H,1,5-6,8H2,2-3H3
InChIKeyHUMUARJXZRKGSF-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.71
Rot. Bonds5

About 3-(2-methylpropoxy)-5-prop-2-enylcyclopent-2-en-1-one

3-(2-methylpropoxy)-5-prop-2-enylcyclopent-2-en-1-one (PubChem CID 12961492) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-5-prop-2-enylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(2-methylpropoxy)-5-prop-2-enylcyclopent-2-en-1-one
PubChem CID12961492
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3-(2-methylpropoxy)-5-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1CC(OCC(C)C)=CC1=O
InChIInChI=1S/C12H18O2/c1-4-5-10-6-11(7-12(10)13)14-8-9(2)3/h4,7,9-10H,1,5-6,8H2,2-3H3
InChIKeyHUMUARJXZRKGSF-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.71
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)-5-prop-2-enylcyclopent-2-en-1-one?
The IUPAC name of 3-(2-methylpropoxy)-5-prop-2-enylcyclopent-2-en-1-one (CID 12961492) is 3-(2-methylpropoxy)-5-prop-2-enylcyclopent-2-en-1-one.
What is the SMILES notation for 3-(2-methylpropoxy)-5-prop-2-enylcyclopent-2-en-1-one?
The canonical SMILES for 3-(2-methylpropoxy)-5-prop-2-enylcyclopent-2-en-1-one is C=CCC1CC(OCC(C)C)=CC1=O.
What is the InChIKey of 3-(2-methylpropoxy)-5-prop-2-enylcyclopent-2-en-1-one?
The InChIKey is HUMUARJXZRKGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-5-10-6-11(7-12(10)13)14-8-9(2)3/h4,7,9-10H,1,5-6,8H2,2-3H3.
What are the key properties of 3-(2-methylpropoxy)-5-prop-2-enylcyclopent-2-en-1-one?
3-(2-methylpropoxy)-5-prop-2-enylcyclopent-2-en-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-5-prop-2-enylcyclopent-2-en-1-one is sourced from PubChem (CID 12961492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).