2-ethenyloxirane;2-methoxybut-3-en-1-ol

C9H16O3 — CID 87924948

IUPAC2-ethenyloxirane;2-methoxybut-3-en-1-ol
SMILESC=CC(CO)OC.C=CC1CO1
InChIInChI=1S/C5H10O2.C4H6O/c1-3-5(4-6)7-2;1-2-4-3-5-4/h3,5-6H,1,4H2,2H3;2,4H,1,3H2
InChIKeyHLCXXAKECVNYFK-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.75
Rot. Bonds4

About 2-ethenyloxirane;2-methoxybut-3-en-1-ol

2-ethenyloxirane;2-methoxybut-3-en-1-ol (PubChem CID 87924948) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-ethenyloxirane;2-methoxybut-3-en-1-ol.

Molecular Properties

Compound Name2-ethenyloxirane;2-methoxybut-3-en-1-ol
PubChem CID87924948
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-ethenyloxirane;2-methoxybut-3-en-1-ol
SMILESC=CC(CO)OC.C=CC1CO1
InChIInChI=1S/C5H10O2.C4H6O/c1-3-5(4-6)7-2;1-2-4-3-5-4/h3,5-6H,1,4H2,2H3;2,4H,1,3H2
InChIKeyHLCXXAKECVNYFK-UHFFFAOYSA-N
XLogP0.75
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-ethenyloxirane;2-methoxybut-3-en-1-ol?
The IUPAC name of 2-ethenyloxirane;2-methoxybut-3-en-1-ol (CID 87924948) is 2-ethenyloxirane;2-methoxybut-3-en-1-ol.
What is the SMILES notation for 2-ethenyloxirane;2-methoxybut-3-en-1-ol?
The canonical SMILES for 2-ethenyloxirane;2-methoxybut-3-en-1-ol is C=CC(CO)OC.C=CC1CO1.
What is the InChIKey of 2-ethenyloxirane;2-methoxybut-3-en-1-ol?
The InChIKey is HLCXXAKECVNYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C4H6O/c1-3-5(4-6)7-2;1-2-4-3-5-4/h3,5-6H,1,4H2,2H3;2,4H,1,3H2.
What are the key properties of 2-ethenyloxirane;2-methoxybut-3-en-1-ol?
2-ethenyloxirane;2-methoxybut-3-en-1-ol has a molecular weight of 172.22 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyloxirane;2-methoxybut-3-en-1-ol is sourced from PubChem (CID 87924948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).