1-[(2R,4S,5R)-5-[(2S)-but-3-en-2-yl]-4-methyloxolan-2-yl]ethanone

C11H18O2 — CID 10877766

IUPAC1-[(2R,4S,5R)-5-[(2S)-but-3-en-2-yl]-4-methyloxolan-2-yl]ethanone
SMILESC=C[C@H](C)[C@@H]1O[C@@H](C(C)=O)C[C@@H]1C
InChIInChI=1S/C11H18O2/c1-5-7(2)11-8(3)6-10(13-11)9(4)12/h5,7-8,10-11H,1,6H2,2-4H3/t7-,8-,10+,11-/m0/s1
InChIKeyVILOGJYPYLMFSF-HLFFCZDVSA-N
MW182.26 g/mol
LogP2.19
Rot. Bonds3

About 1-[(2R,4S,5R)-5-[(2S)-but-3-en-2-yl]-4-methyloxolan-2-yl]ethanone

1-[(2R,4S,5R)-5-[(2S)-but-3-en-2-yl]-4-methyloxolan-2-yl]ethanone (PubChem CID 10877766) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[(2S)-but-3-en-2-yl]-4-methyloxolan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-[(2S)-but-3-en-2-yl]-4-methyloxolan-2-yl]ethanone
PubChem CID10877766
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name1-[(2R,4S,5R)-5-[(2S)-but-3-en-2-yl]-4-methyloxolan-2-yl]ethanone
SMILESC=C[C@H](C)[C@@H]1O[C@@H](C(C)=O)C[C@@H]1C
InChIInChI=1S/C11H18O2/c1-5-7(2)11-8(3)6-10(13-11)9(4)12/h5,7-8,10-11H,1,6H2,2-4H3/t7-,8-,10+,11-/m0/s1
InChIKeyVILOGJYPYLMFSF-HLFFCZDVSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.19
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 1-[(2R,4S,5R)-5-[(2S)-but-3-en-2-yl]-4-methyloxolan-2-yl]ethanone?
The IUPAC name of 1-[(2R,4S,5R)-5-[(2S)-but-3-en-2-yl]-4-methyloxolan-2-yl]ethanone (CID 10877766) is 1-[(2R,4S,5R)-5-[(2S)-but-3-en-2-yl]-4-methyloxolan-2-yl]ethanone.
What is the SMILES notation for 1-[(2R,4S,5R)-5-[(2S)-but-3-en-2-yl]-4-methyloxolan-2-yl]ethanone?
The canonical SMILES for 1-[(2R,4S,5R)-5-[(2S)-but-3-en-2-yl]-4-methyloxolan-2-yl]ethanone is C=C[C@H](C)[C@@H]1O[C@@H](C(C)=O)C[C@@H]1C.
What is the InChIKey of 1-[(2R,4S,5R)-5-[(2S)-but-3-en-2-yl]-4-methyloxolan-2-yl]ethanone?
The InChIKey is VILOGJYPYLMFSF-HLFFCZDVSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-7(2)11-8(3)6-10(13-11)9(4)12/h5,7-8,10-11H,1,6H2,2-4H3/t7-,8-,10+,11-/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-[(2S)-but-3-en-2-yl]-4-methyloxolan-2-yl]ethanone?
1-[(2R,4S,5R)-5-[(2S)-but-3-en-2-yl]-4-methyloxolan-2-yl]ethanone has a molecular weight of 182.26 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-[(2S)-but-3-en-2-yl]-4-methyloxolan-2-yl]ethanone is sourced from PubChem (CID 10877766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).