1-(2-methyloxiran-2-yl)but-2-en-1-ol

C7H12O2 — CID 154457227

IUPAC1-(2-methyloxiran-2-yl)but-2-en-1-ol
SMILESCC=CC(O)C1(C)CO1
InChIInChI=1S/C7H12O2/c1-3-4-6(8)7(2)5-9-7/h3-4,6,8H,5H2,1-2H3
InChIKeySKSKEAZNLHABHB-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.71
Rot. Bonds2

About 1-(2-methyloxiran-2-yl)but-2-en-1-ol

1-(2-methyloxiran-2-yl)but-2-en-1-ol (PubChem CID 154457227) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 1-(2-methyloxiran-2-yl)but-2-en-1-ol.

Molecular Properties

Compound Name1-(2-methyloxiran-2-yl)but-2-en-1-ol
PubChem CID154457227
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name1-(2-methyloxiran-2-yl)but-2-en-1-ol
SMILESCC=CC(O)C1(C)CO1
InChIInChI=1S/C7H12O2/c1-3-4-6(8)7(2)5-9-7/h3-4,6,8H,5H2,1-2H3
InChIKeySKSKEAZNLHABHB-UHFFFAOYSA-N
XLogP0.71
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Aspinonene
CID 44445586
2-(3-Methyloxiran-2-yl)hex-3-ene-1,2,5-triol
CID 78069873
(1S,2Z)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-ol
CID 162871131
(1S,2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-ol
CID 162871132
Propenylglycerol
CID 54147695
(1R)-1-[(2R)-2-[(E)-prop-1-enyl]oxiran-2-yl]propan-1-ol
CID 102038736
Butenylglycerin
CID 129630060
2,3-Epoxy-2,6-dimethyl-5,7-octadien-4-ol
CID 163184537
[(2S)-2-(3-methylbut-2-enyl)oxiran-2-yl]methanol
CID 11804861
(E,2S,3S)-hex-4-ene-1,2,3-triol
CID 15318264
[(2S)-2-[(2E)-6-methylhepta-2,5-dienyl]oxiran-2-yl]methanol
CID 134973228
(E,2R)-2-prop-2-enylpent-3-ene-1,2-diol
CID 135038970

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyloxiran-2-yl)but-2-en-1-ol?
The IUPAC name of 1-(2-methyloxiran-2-yl)but-2-en-1-ol (CID 154457227) is 1-(2-methyloxiran-2-yl)but-2-en-1-ol.
What is the SMILES notation for 1-(2-methyloxiran-2-yl)but-2-en-1-ol?
The canonical SMILES for 1-(2-methyloxiran-2-yl)but-2-en-1-ol is CC=CC(O)C1(C)CO1.
What is the InChIKey of 1-(2-methyloxiran-2-yl)but-2-en-1-ol?
The InChIKey is SKSKEAZNLHABHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-4-6(8)7(2)5-9-7/h3-4,6,8H,5H2,1-2H3.
What are the key properties of 1-(2-methyloxiran-2-yl)but-2-en-1-ol?
1-(2-methyloxiran-2-yl)but-2-en-1-ol has a molecular weight of 128.17 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyloxiran-2-yl)but-2-en-1-ol is sourced from PubChem (CID 154457227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).