1-(2,3-dimethyloxiran-2-yl)but-3-ene-1,1-diol

C8H14O3 — CID 141408305

IUPAC1-(2,3-dimethyloxiran-2-yl)but-3-ene-1,1-diol
SMILESC=CCC(O)(O)C1(C)OC1C
InChIInChI=1S/C8H14O3/c1-4-5-8(9,10)7(3)6(2)11-7/h4,6,9-10H,1,5H2,2-3H3
InChIKeyBUGOPEZYDXDDNE-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.42
Rot. Bonds3

About 1-(2,3-dimethyloxiran-2-yl)but-3-ene-1,1-diol

1-(2,3-dimethyloxiran-2-yl)but-3-ene-1,1-diol (PubChem CID 141408305) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 1-(2,3-dimethyloxiran-2-yl)but-3-ene-1,1-diol.

Molecular Properties

Compound Name1-(2,3-dimethyloxiran-2-yl)but-3-ene-1,1-diol
PubChem CID141408305
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name1-(2,3-dimethyloxiran-2-yl)but-3-ene-1,1-diol
SMILESC=CCC(O)(O)C1(C)OC1C
InChIInChI=1S/C8H14O3/c1-4-5-8(9,10)7(3)6(2)11-7/h4,6,9-10H,1,5H2,2-3H3
InChIKeyBUGOPEZYDXDDNE-UHFFFAOYSA-N
XLogP0.42
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.42
H-Bond Donors ≤ 52
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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Related Compounds

2-[3-(2-Methylbut-3-en-2-yl)oxiran-2-yl]propan-2-ol
CID 170848052
[(2S,3S)-3-but-3-enyl-3-methyloxiran-2-yl]methanol
CID 16752800
1-(3,3-Dimethyloxiran-2-yl)-2-methylidenebut-3-en-1-ol
CID 134993047
(2R,3S)-2-[(2R)-2-methoxypent-4-en-2-yl]-3-methyloxirane
CID 135038883
(1S)-1-[(2R)-2-methyloxiran-2-yl]but-3-en-1-ol
CID 138977530
2-[(2R,3S)-3-(2-methylbut-3-en-2-yl)oxiran-2-yl]propan-2-ol
CID 170847950
2-(3,3-Dimethyloxiran-2-yl)pent-4-en-2-ol
CID 170847998
[(2S,3S)-3-but-3-en-2-yloxiran-2-yl]methanol
CID 5324179
(1S,2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]but-3-en-1-ol
CID 14565784
[(2S,3S)-3-[(2R)-but-3-en-2-yl]oxiran-2-yl]methanol
CID 15939154
3-[4-(Oxiran-2-yl)hepta-1,6-dien-4-yloxy]propane-1,2-diol
CID 20141192
(3-Methyl-3-pent-4-enyloxiran-2-yl)methanol
CID 21657992

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethyloxiran-2-yl)but-3-ene-1,1-diol?
The IUPAC name of 1-(2,3-dimethyloxiran-2-yl)but-3-ene-1,1-diol (CID 141408305) is 1-(2,3-dimethyloxiran-2-yl)but-3-ene-1,1-diol.
What is the SMILES notation for 1-(2,3-dimethyloxiran-2-yl)but-3-ene-1,1-diol?
The canonical SMILES for 1-(2,3-dimethyloxiran-2-yl)but-3-ene-1,1-diol is C=CCC(O)(O)C1(C)OC1C.
What is the InChIKey of 1-(2,3-dimethyloxiran-2-yl)but-3-ene-1,1-diol?
The InChIKey is BUGOPEZYDXDDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-5-8(9,10)7(3)6(2)11-7/h4,6,9-10H,1,5H2,2-3H3.
What are the key properties of 1-(2,3-dimethyloxiran-2-yl)but-3-ene-1,1-diol?
1-(2,3-dimethyloxiran-2-yl)but-3-ene-1,1-diol has a molecular weight of 158.20 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethyloxiran-2-yl)but-3-ene-1,1-diol is sourced from PubChem (CID 141408305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).