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

C9H14O2 — CID 175638910

IUPAC1-[(2R,3R)-3-ethyloxolan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)[C@@H]1OCC[C@H]1CC
InChIInChI=1S/C9H14O2/c1-3-7-5-6-11-9(7)8(10)4-2/h4,7,9H,2-3,5-6H2,1H3/t7-,9-/m1/s1
InChIKeyLSOSCQDACRQVNN-VXNVDRBHSA-N
MW154.21 g/mol
LogP1.56
Rot. Bonds3

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

1-[(2R,3R)-3-ethyloxolan-2-yl]prop-2-en-1-one (PubChem CID 175638910) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-[(2R,3R)-3-ethyloxolan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,3R)-3-ethyloxolan-2-yl]prop-2-en-1-one
PubChem CID175638910
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1-[(2R,3R)-3-ethyloxolan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)[C@@H]1OCC[C@H]1CC
InChIInChI=1S/C9H14O2/c1-3-7-5-6-11-9(7)8(10)4-2/h4,7,9H,2-3,5-6H2,1H3/t7-,9-/m1/s1
InChIKeyLSOSCQDACRQVNN-VXNVDRBHSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.56
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-3-ethyloxolan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,3R)-3-ethyloxolan-2-yl]prop-2-en-1-one (CID 175638910) is 1-[(2R,3R)-3-ethyloxolan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,3R)-3-ethyloxolan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,3R)-3-ethyloxolan-2-yl]prop-2-en-1-one is C=CC(=O)[C@@H]1OCC[C@H]1CC.
What is the InChIKey of 1-[(2R,3R)-3-ethyloxolan-2-yl]prop-2-en-1-one?
The InChIKey is LSOSCQDACRQVNN-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-7-5-6-11-9(7)8(10)4-2/h4,7,9H,2-3,5-6H2,1H3/t7-,9-/m1/s1.
What are the key properties of 1-[(2R,3R)-3-ethyloxolan-2-yl]prop-2-en-1-one?
1-[(2R,3R)-3-ethyloxolan-2-yl]prop-2-en-1-one has a molecular weight of 154.21 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-3-ethyloxolan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 175638910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).