1-[(2R,3R)-3-methyloxolan-2-yl]prop-2-en-1-one

C8H12O2 — CID 166096101

IUPAC1-[(2R,3R)-3-methyloxolan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)[C@@H]1OCC[C@H]1C
InChIInChI=1S/C8H12O2/c1-3-7(9)8-6(2)4-5-10-8/h3,6,8H,1,4-5H2,2H3/t6-,8-/m1/s1
InChIKeyXUWIJEFDQGBOHB-HTRCEHHLSA-N
MW140.18 g/mol
LogP1.17
Rot. Bonds2

About 1-[(2R,3R)-3-methyloxolan-2-yl]prop-2-en-1-one

1-[(2R,3R)-3-methyloxolan-2-yl]prop-2-en-1-one (PubChem CID 166096101) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 1-[(2R,3R)-3-methyloxolan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,3R)-3-methyloxolan-2-yl]prop-2-en-1-one
PubChem CID166096101
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name1-[(2R,3R)-3-methyloxolan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)[C@@H]1OCC[C@H]1C
InChIInChI=1S/C8H12O2/c1-3-7(9)8-6(2)4-5-10-8/h3,6,8H,1,4-5H2,2H3/t6-,8-/m1/s1
InChIKeyXUWIJEFDQGBOHB-HTRCEHHLSA-N
XLogP1.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-Methyloxolan-2-yl)-2-(trifluoromethyl)prop-2-en-1-one
CID 130565091
1-(Oxolan-2-yl)prop-2-en-1-one
CID 65574621
3,3a,4,7a-tetrahydro-2H-1-benzofuran-7-one
CID 70277774
4-(4-Ethylhexan-2-yloxy)pent-1-en-3-one
CID 89162365
1-(Oxolan-3-yl)but-3-en-2-one
CID 103986093
2-(2-Methylpropyl)furan-3-one
CID 139707457
1-[(2R)-oxolan-2-yl]prop-2-en-1-one
CID 141862587
1-[(2R,5R)-5-methyloxolan-2-yl]prop-2-en-1-one
CID 153578456
1-(2-Chloro-3-methyloxolan-2-yl)prop-2-en-1-one
CID 172229380
1-[(2R,3R)-3-ethyloxolan-2-yl]prop-2-en-1-one
CID 175638910
1-[(2R,3R,5R)-3-methyl-5-prop-2-enyloxolan-2-yl]ethanone
CID 53386491
1-(2-Methyloxolan-2-yl)prop-2-en-1-one
CID 80166763

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-3-methyloxolan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,3R)-3-methyloxolan-2-yl]prop-2-en-1-one (CID 166096101) is 1-[(2R,3R)-3-methyloxolan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,3R)-3-methyloxolan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,3R)-3-methyloxolan-2-yl]prop-2-en-1-one is C=CC(=O)[C@@H]1OCC[C@H]1C.
What is the InChIKey of 1-[(2R,3R)-3-methyloxolan-2-yl]prop-2-en-1-one?
The InChIKey is XUWIJEFDQGBOHB-HTRCEHHLSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-7(9)8-6(2)4-5-10-8/h3,6,8H,1,4-5H2,2H3/t6-,8-/m1/s1.
What are the key properties of 1-[(2R,3R)-3-methyloxolan-2-yl]prop-2-en-1-one?
1-[(2R,3R)-3-methyloxolan-2-yl]prop-2-en-1-one has a molecular weight of 140.18 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-3-methyloxolan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166096101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).