1-[(2S,3S,5S)-2-methyl-5-(2-methylprop-1-enyl)oxolan-3-yl]ethanone

C11H18O2 — CID 134961213

IUPAC1-[(2S,3S,5S)-2-methyl-5-(2-methylprop-1-enyl)oxolan-3-yl]ethanone
SMILESCC(=O)[C@H]1C[C@@H](C=C(C)C)O[C@H]1C
InChIInChI=1S/C11H18O2/c1-7(2)5-10-6-11(8(3)12)9(4)13-10/h5,9-11H,6H2,1-4H3/t9-,10+,11+/m0/s1
InChIKeyZZRQLTOQMRVRMD-HBNTYKKESA-N
MW182.26 g/mol
LogP2.34
Rot. Bonds2

About 1-[(2S,3S,5S)-2-methyl-5-(2-methylprop-1-enyl)oxolan-3-yl]ethanone

1-[(2S,3S,5S)-2-methyl-5-(2-methylprop-1-enyl)oxolan-3-yl]ethanone (PubChem CID 134961213) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 1-[(2S,3S,5S)-2-methyl-5-(2-methylprop-1-enyl)oxolan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,5S)-2-methyl-5-(2-methylprop-1-enyl)oxolan-3-yl]ethanone
PubChem CID134961213
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name1-[(2S,3S,5S)-2-methyl-5-(2-methylprop-1-enyl)oxolan-3-yl]ethanone
SMILESCC(=O)[C@H]1C[C@@H](C=C(C)C)O[C@H]1C
InChIInChI=1S/C11H18O2/c1-7(2)5-10-6-11(8(3)12)9(4)13-10/h5,9-11H,6H2,1-4H3/t9-,10+,11+/m0/s1
InChIKeyZZRQLTOQMRVRMD-HBNTYKKESA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.34
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-[(2S,3S,5S)-2-methyl-5-(2-methylprop-1-enyl)oxolan-3-yl]ethanone?
The IUPAC name of 1-[(2S,3S,5S)-2-methyl-5-(2-methylprop-1-enyl)oxolan-3-yl]ethanone (CID 134961213) is 1-[(2S,3S,5S)-2-methyl-5-(2-methylprop-1-enyl)oxolan-3-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S,5S)-2-methyl-5-(2-methylprop-1-enyl)oxolan-3-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,5S)-2-methyl-5-(2-methylprop-1-enyl)oxolan-3-yl]ethanone is CC(=O)[C@H]1C[C@@H](C=C(C)C)O[C@H]1C.
What is the InChIKey of 1-[(2S,3S,5S)-2-methyl-5-(2-methylprop-1-enyl)oxolan-3-yl]ethanone?
The InChIKey is ZZRQLTOQMRVRMD-HBNTYKKESA-N. The full InChI is InChI=1S/C11H18O2/c1-7(2)5-10-6-11(8(3)12)9(4)13-10/h5,9-11H,6H2,1-4H3/t9-,10+,11+/m0/s1.
What are the key properties of 1-[(2S,3S,5S)-2-methyl-5-(2-methylprop-1-enyl)oxolan-3-yl]ethanone?
1-[(2S,3S,5S)-2-methyl-5-(2-methylprop-1-enyl)oxolan-3-yl]ethanone has a molecular weight of 182.26 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,5S)-2-methyl-5-(2-methylprop-1-enyl)oxolan-3-yl]ethanone is sourced from PubChem (CID 134961213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).