(2S)-2-[(1R)-1-(2-methoxypropan-2-yloxy)prop-2-enyl]oxirane

C9H16O3 — CID 22850396

IUPAC(2S)-2-[(1R)-1-(2-methoxypropan-2-yloxy)prop-2-enyl]oxirane
SMILESC=C[C@@H](OC(C)(C)OC)[C@@H]1CO1
InChIInChI=1S/C9H16O3/c1-5-7(8-6-11-8)12-9(2,3)10-4/h5,7-8H,1,6H2,2-4H3/t7-,8+/m1/s1
InChIKeyIYNXVKXDKTUXDQ-SFYZADRCSA-N
MW172.22 g/mol
LogP1.34
Rot. Bonds5

About (2S)-2-[(1R)-1-(2-methoxypropan-2-yloxy)prop-2-enyl]oxirane

(2S)-2-[(1R)-1-(2-methoxypropan-2-yloxy)prop-2-enyl]oxirane (PubChem CID 22850396) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-(2-methoxypropan-2-yloxy)prop-2-enyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-(2-methoxypropan-2-yloxy)prop-2-enyl]oxirane
PubChem CID22850396
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(2S)-2-[(1R)-1-(2-methoxypropan-2-yloxy)prop-2-enyl]oxirane
SMILESC=C[C@@H](OC(C)(C)OC)[C@@H]1CO1
InChIInChI=1S/C9H16O3/c1-5-7(8-6-11-8)12-9(2,3)10-4/h5,7-8H,1,6H2,2-4H3/t7-,8+/m1/s1
InChIKeyIYNXVKXDKTUXDQ-SFYZADRCSA-N
XLogP1.34
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-(2-methoxypropan-2-yloxy)prop-2-enyl]oxirane?
The IUPAC name of (2S)-2-[(1R)-1-(2-methoxypropan-2-yloxy)prop-2-enyl]oxirane (CID 22850396) is (2S)-2-[(1R)-1-(2-methoxypropan-2-yloxy)prop-2-enyl]oxirane.
What is the SMILES notation for (2S)-2-[(1R)-1-(2-methoxypropan-2-yloxy)prop-2-enyl]oxirane?
The canonical SMILES for (2S)-2-[(1R)-1-(2-methoxypropan-2-yloxy)prop-2-enyl]oxirane is C=C[C@@H](OC(C)(C)OC)[C@@H]1CO1.
What is the InChIKey of (2S)-2-[(1R)-1-(2-methoxypropan-2-yloxy)prop-2-enyl]oxirane?
The InChIKey is IYNXVKXDKTUXDQ-SFYZADRCSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-7(8-6-11-8)12-9(2,3)10-4/h5,7-8H,1,6H2,2-4H3/t7-,8+/m1/s1.
What are the key properties of (2S)-2-[(1R)-1-(2-methoxypropan-2-yloxy)prop-2-enyl]oxirane?
(2S)-2-[(1R)-1-(2-methoxypropan-2-yloxy)prop-2-enyl]oxirane has a molecular weight of 172.22 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1-(2-methoxypropan-2-yloxy)prop-2-enyl]oxirane is sourced from PubChem (CID 22850396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).