1-[(2R,3R,5R)-5-ethenyl-2-methyloxolan-3-yl]ethanone

C9H14O2 — CID 45086001

IUPAC1-[(2R,3R,5R)-5-ethenyl-2-methyloxolan-3-yl]ethanone
SMILESC=C[C@H]1C[C@@H](C(C)=O)[C@@H](C)O1
InChIInChI=1S/C9H14O2/c1-4-8-5-9(6(2)10)7(3)11-8/h4,7-9H,1,5H2,2-3H3/t7-,8+,9+/m1/s1
InChIKeySZVYTUHOOCNPOT-VGMNWLOBSA-N
MW154.21 g/mol
LogP1.55
Rot. Bonds2

About 1-[(2R,3R,5R)-5-ethenyl-2-methyloxolan-3-yl]ethanone

1-[(2R,3R,5R)-5-ethenyl-2-methyloxolan-3-yl]ethanone (PubChem CID 45086001) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-[(2R,3R,5R)-5-ethenyl-2-methyloxolan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3R,5R)-5-ethenyl-2-methyloxolan-3-yl]ethanone
PubChem CID45086001
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1-[(2R,3R,5R)-5-ethenyl-2-methyloxolan-3-yl]ethanone
SMILESC=C[C@H]1C[C@@H](C(C)=O)[C@@H](C)O1
InChIInChI=1S/C9H14O2/c1-4-8-5-9(6(2)10)7(3)11-8/h4,7-9H,1,5H2,2-3H3/t7-,8+,9+/m1/s1
InChIKeySZVYTUHOOCNPOT-VGMNWLOBSA-N
XLogP1.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Acetyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 12271757
1-(7-Oxabicyclo[2.2.1]hept-5-en-2-yl)propan-1-one
CID 14091335
1-(3-Acetyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)ethanone
CID 21344831
1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]prop-2-en-1-one
CID 11469159
1-[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
CID 12271760
1-[(1S,2R,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
CID 12271761
3-Acetyl-5-ethenyloxolan-2-one
CID 44718972
1-[(1S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
CID 101702134
1-[(1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
CID 134928048
1-[(2S,3S,5S)-2-methyl-5-(2-methylprop-1-enyl)oxolan-3-yl]ethanone
CID 134961213
1-[(2R)-2-methyl-5-(2-methylprop-1-enyl)oxolan-3-yl]ethanone
CID 134961741
1-[(2R,3R,5S)-2-methyl-5-(2-methylprop-1-enyl)oxolan-3-yl]ethanone
CID 134969318

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5R)-5-ethenyl-2-methyloxolan-3-yl]ethanone?
The IUPAC name of 1-[(2R,3R,5R)-5-ethenyl-2-methyloxolan-3-yl]ethanone (CID 45086001) is 1-[(2R,3R,5R)-5-ethenyl-2-methyloxolan-3-yl]ethanone.
What is the SMILES notation for 1-[(2R,3R,5R)-5-ethenyl-2-methyloxolan-3-yl]ethanone?
The canonical SMILES for 1-[(2R,3R,5R)-5-ethenyl-2-methyloxolan-3-yl]ethanone is C=C[C@H]1C[C@@H](C(C)=O)[C@@H](C)O1.
What is the InChIKey of 1-[(2R,3R,5R)-5-ethenyl-2-methyloxolan-3-yl]ethanone?
The InChIKey is SZVYTUHOOCNPOT-VGMNWLOBSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-8-5-9(6(2)10)7(3)11-8/h4,7-9H,1,5H2,2-3H3/t7-,8+,9+/m1/s1.
What are the key properties of 1-[(2R,3R,5R)-5-ethenyl-2-methyloxolan-3-yl]ethanone?
1-[(2R,3R,5R)-5-ethenyl-2-methyloxolan-3-yl]ethanone has a molecular weight of 154.21 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,5R)-5-ethenyl-2-methyloxolan-3-yl]ethanone is sourced from PubChem (CID 45086001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).