butane-2,3-diol;(E)-but-2-ene;2,3-dimethyloxirane

C12H26O3 — CID 161017335

IUPACbutane-2,3-diol;(E)-but-2-ene;2,3-dimethyloxirane
SMILESC/C=C/C.CC(O)C(C)O.CC1OC1C
InChIInChI=1S/C4H10O2.C4H8O.C4H8/c1-3(5)4(2)6;1-3-4(2)5-3;1-3-4-2/h3-6H,1-2H3;3-4H,1-2H3;3-4H,1-2H3/b;;4-3+
InChIKeyTXWYPNJUKDSHAV-VJJINTEWSA-N
MW218.34 g/mol
LogP2.12
Rot. Bonds1

About butane-2,3-diol;(E)-but-2-ene;2,3-dimethyloxirane

butane-2,3-diol;(E)-but-2-ene;2,3-dimethyloxirane (PubChem CID 161017335) has the molecular formula C12H26O3 and a molecular weight of 218.34 g/mol. Its IUPAC name is butane-2,3-diol;(E)-but-2-ene;2,3-dimethyloxirane.

Molecular Properties

Compound Namebutane-2,3-diol;(E)-but-2-ene;2,3-dimethyloxirane
PubChem CID161017335
Molecular FormulaC12H26O3
Molecular Weight218.34 g/mol
Exact Mass218.19
IUPAC Namebutane-2,3-diol;(E)-but-2-ene;2,3-dimethyloxirane
SMILESC/C=C/C.CC(O)C(C)O.CC1OC1C
InChIInChI=1S/C4H10O2.C4H8O.C4H8/c1-3(5)4(2)6;1-3-4(2)5-3;1-3-4-2/h3-6H,1-2H3;3-4H,1-2H3;3-4H,1-2H3/b;;4-3+
InChIKeyTXWYPNJUKDSHAV-VJJINTEWSA-N
XLogP2.12
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.12
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

(Z)-but-2-ene;2,3-dimethyloxirane;methane
CID 169426301
(Z)-1-(3-methyloxiran-2-yl)but-2-en-1-ol
CID 156679542
(2R,3R)-butane-2,3-diol;(2R,3S)-butane-2,3-diol
CID 161487042
butane-2,3-diol;propan-2-ol
CID 88653918
butan-2-ol;but-2-ene
CID 157060914
(2S,3R,4S,5S,6R)-2-[(2S)-2-hydroxypropyl]-6-methyloxane-3,4,5-triol
CID 59696974
(2S)-2-[(4S,5S,6R)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propan-1-ol
CID 121003879
(Z)-but-2-ene;but-3-en-2-ol;ethane;ethene;prop-1-ene
CID 143333255
4-methyl-1-(3-methyloxiran-2-yl)pentan-1-ol
CID 88870107
(Z,2S)-3-ethylhept-5-en-2-ol
CID 89085981
(2S,3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-2,4-dimethyloxolan-3-ol
CID 145143880
4-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]but-3-yn-2-ol
CID 131238163

Frequently Asked Questions

What is the IUPAC name of butane-2,3-diol;(E)-but-2-ene;2,3-dimethyloxirane?
The IUPAC name of butane-2,3-diol;(E)-but-2-ene;2,3-dimethyloxirane (CID 161017335) is butane-2,3-diol;(E)-but-2-ene;2,3-dimethyloxirane.
What is the SMILES notation for butane-2,3-diol;(E)-but-2-ene;2,3-dimethyloxirane?
The canonical SMILES for butane-2,3-diol;(E)-but-2-ene;2,3-dimethyloxirane is C/C=C/C.CC(O)C(C)O.CC1OC1C.
What is the InChIKey of butane-2,3-diol;(E)-but-2-ene;2,3-dimethyloxirane?
The InChIKey is TXWYPNJUKDSHAV-VJJINTEWSA-N. The full InChI is InChI=1S/C4H10O2.C4H8O.C4H8/c1-3(5)4(2)6;1-3-4(2)5-3;1-3-4-2/h3-6H,1-2H3;3-4H,1-2H3;3-4H,1-2H3/b;;4-3+.
What are the key properties of butane-2,3-diol;(E)-but-2-ene;2,3-dimethyloxirane?
butane-2,3-diol;(E)-but-2-ene;2,3-dimethyloxirane has a molecular weight of 218.34 g/mol, XLogP of 2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,3-diol;(E)-but-2-ene;2,3-dimethyloxirane is sourced from PubChem (CID 161017335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).