2-ethenyl-2-methyloxirane;2-methylbut-3-ene-1,2-diol

C10H18O3 — CID 157265227

IUPAC2-ethenyl-2-methyloxirane;2-methylbut-3-ene-1,2-diol
SMILESC=CC(C)(O)CO.C=CC1(C)CO1
InChIInChI=1S/C5H10O2.C5H8O/c1-3-5(2,7)4-6;1-3-5(2)4-6-5/h3,6-7H,1,4H2,2H3;3H,1,4H2,2H3
InChIKeyAXXNBMOUKFBIHK-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.88
Rot. Bonds3

About 2-ethenyl-2-methyloxirane;2-methylbut-3-ene-1,2-diol

2-ethenyl-2-methyloxirane;2-methylbut-3-ene-1,2-diol (PubChem CID 157265227) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-ethenyl-2-methyloxirane;2-methylbut-3-ene-1,2-diol.

Molecular Properties

Compound Name2-ethenyl-2-methyloxirane;2-methylbut-3-ene-1,2-diol
PubChem CID157265227
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2-ethenyl-2-methyloxirane;2-methylbut-3-ene-1,2-diol
SMILESC=CC(C)(O)CO.C=CC1(C)CO1
InChIInChI=1S/C5H10O2.C5H8O/c1-3-5(2,7)4-6;1-3-5(2)4-6-5/h3,6-7H,1,4H2,2H3;3H,1,4H2,2H3
InChIKeyAXXNBMOUKFBIHK-UHFFFAOYSA-N
XLogP0.88
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.88
H-Bond Donors ≤ 52
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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Related Compounds

(2R)-2-methoxy-2-methylbut-3-en-1-ol
CID 29924164
2-Methoxy-2-methylbut-3-EN-1-OL
CID 20448587
2-(2-Hydroxybut-3-enoxy)-2-methylbut-3-en-1-ol
CID 20697414
2-(2-Methoxy-2-methylbut-3-enoxy)-2-methylbut-3-en-1-ol
CID 20697415
2-But-3-enoxy-2-methylbut-3-en-1-ol
CID 20697430
2-Ethenyl-2-[3-(hydroxymethyl)penta-1,4-dien-3-yloxy]but-3-en-1-ol
CID 87835530
2-Ethenyloxirane;2-methoxybut-3-en-1-ol
CID 87924948
(2R)-2-but-3-enoxy-2-methylbut-3-en-1-ol
CID 89686470
(2-Ethenyloxiran-2-yl)methanol
CID 130144913
[(2R)-2-ethenyloxiran-2-yl]methanol
CID 140423810
2-Ethenyl-2-methyloxirane;2-(2-hydroxybut-3-enoxy)-2-methylbut-3-en-1-ol;2-methylbut-3-ene-1,2-diol
CID 157083568
2-Ethenyl-2-methyloxirane;2-methoxy-2-methylbut-3-en-1-ol;2-(2-methoxy-2-methylbut-3-enoxy)-2-methylbut-3-en-1-ol
CID 158603938

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-2-methyloxirane;2-methylbut-3-ene-1,2-diol?
The IUPAC name of 2-ethenyl-2-methyloxirane;2-methylbut-3-ene-1,2-diol (CID 157265227) is 2-ethenyl-2-methyloxirane;2-methylbut-3-ene-1,2-diol.
What is the SMILES notation for 2-ethenyl-2-methyloxirane;2-methylbut-3-ene-1,2-diol?
The canonical SMILES for 2-ethenyl-2-methyloxirane;2-methylbut-3-ene-1,2-diol is C=CC(C)(O)CO.C=CC1(C)CO1.
What is the InChIKey of 2-ethenyl-2-methyloxirane;2-methylbut-3-ene-1,2-diol?
The InChIKey is AXXNBMOUKFBIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C5H8O/c1-3-5(2,7)4-6;1-3-5(2)4-6-5/h3,6-7H,1,4H2,2H3;3H,1,4H2,2H3.
What are the key properties of 2-ethenyl-2-methyloxirane;2-methylbut-3-ene-1,2-diol?
2-ethenyl-2-methyloxirane;2-methylbut-3-ene-1,2-diol has a molecular weight of 186.25 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-2-methyloxirane;2-methylbut-3-ene-1,2-diol is sourced from PubChem (CID 157265227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).