4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one

C13H18O3 — CID 21057330

IUPAC4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1=CC(OC2CCCCO2)CC1=O
InChIInChI=1S/C13H18O3/c1-2-5-10-8-11(9-12(10)14)16-13-6-3-4-7-15-13/h2,8,11,13H,1,3-7,9H2
InChIKeyCXAJCOMGBMCSHU-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.37
Rot. Bonds4

About 4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one

4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one (PubChem CID 21057330) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one.

Molecular Properties

Compound Name4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one
PubChem CID21057330
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1=CC(OC2CCCCO2)CC1=O
InChIInChI=1S/C13H18O3/c1-2-5-10-8-11(9-12(10)14)16-13-6-3-4-7-15-13/h2,8,11,13H,1,3-7,9H2
InChIKeyCXAJCOMGBMCSHU-UHFFFAOYSA-N
XLogP2.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

oxan-2-yl (Z)-7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate
CID 70618138
ethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate
CID 54371984
2-[(E,3S)-1-iodo-5-phenylpent-1-en-3-yl]oxyoxane;(2R,3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-2-prop-2-enylcyclopentan-1-one;(4R)-4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one
CID 158572662
benzhydryl 2-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]acetate
CID 146028549
[(1R)-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] acetate
CID 139646465
(4S)-4-hydroxy-2-prop-2-enylcyclopent-2-en-1-one
CID 13037858
(2S)-2-pent-4-enoxyoxane
CID 58779863
2-[1,3-bis(but-3-enoxy)propan-2-yloxy]oxane
CID 177262162
(2S,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(oxan-2-yloxy)-2-prop-2-enylcyclopentan-1-one
CID 18605961
(4S)-4-(oxan-2-yloxy)oxolan-2-one
CID 139705709
6-(chloromethyl)-4-(oxan-2-yloxy)oxan-2-one
CID 77459832
2-(2-ethenylphenoxy)oxecane
CID 139905565

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one?
The IUPAC name of 4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one (CID 21057330) is 4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one.
What is the SMILES notation for 4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one?
The canonical SMILES for 4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one is C=CCC1=CC(OC2CCCCO2)CC1=O.
What is the InChIKey of 4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one?
The InChIKey is CXAJCOMGBMCSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-5-10-8-11(9-12(10)14)16-13-6-3-4-7-15-13/h2,8,11,13H,1,3-7,9H2.
What are the key properties of 4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one?
4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one has a molecular weight of 222.28 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one is sourced from PubChem (CID 21057330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).