2,3-dimethylbut-3-ene-1,2-diol

C6H12O2 — CID 14713006

IUPAC2,3-dimethylbut-3-ene-1,2-diol
SMILESC=C(C)C(C)(O)CO
InChIInChI=1S/C6H12O2/c1-5(2)6(3,8)4-7/h7-8H,1,4H2,2-3H3
InChIKeyFSGWUYSNSHWDQM-UHFFFAOYSA-N
MW116.16 g/mol
LogP0.31
Rot. Bonds2

About 2,3-dimethylbut-3-ene-1,2-diol

2,3-dimethylbut-3-ene-1,2-diol (PubChem CID 14713006) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 2,3-dimethylbut-3-ene-1,2-diol.

Molecular Properties

Compound Name2,3-dimethylbut-3-ene-1,2-diol
PubChem CID14713006
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name2,3-dimethylbut-3-ene-1,2-diol
SMILESC=C(C)C(C)(O)CO
InChIInChI=1S/C6H12O2/c1-5(2)6(3,8)4-7/h7-8H,1,4H2,2-3H3
InChIKeyFSGWUYSNSHWDQM-UHFFFAOYSA-N
XLogP0.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Methylbut-3-ene-1,2-diol
CID 181583
(2s)-3-Methyl-3-butene-1,2-diol
CID 92256192
2-Methylbut-3-ene-1,2,3-triol
CID 71406185
cis-2-Methyl-1,3,4-trihydroxy-1-butene
CID 102400402
trans-2-Methyl-1,3,4-trihydroxy-1-butene
CID 102400403
2-Prop-1-en-2-ylpropane-1,2,3-triol
CID 11389408
2-Methyl-1,3,4-trihydroxy-1-butene
CID 71411333
(2S,3R)-3,4-dimethylpent-4-ene-2,3-diol
CID 101216105
3-Hydroperoxy-3-methyl-4-(trideuteriomethyl)pent-4-en-2-ol
CID 135040531
3-Methyl-2-methylidenebutane-1,3-diol
CID 13616436
2-Methylpenta-3,4-diene-1,2-diol
CID 57295172
3-Hydroperoxy-3-methyl-2-methylidenebutan-1-ol
CID 58239442

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbut-3-ene-1,2-diol?
The IUPAC name of 2,3-dimethylbut-3-ene-1,2-diol (CID 14713006) is 2,3-dimethylbut-3-ene-1,2-diol.
What is the SMILES notation for 2,3-dimethylbut-3-ene-1,2-diol?
The canonical SMILES for 2,3-dimethylbut-3-ene-1,2-diol is C=C(C)C(C)(O)CO.
What is the InChIKey of 2,3-dimethylbut-3-ene-1,2-diol?
The InChIKey is FSGWUYSNSHWDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-5(2)6(3,8)4-7/h7-8H,1,4H2,2-3H3.
What are the key properties of 2,3-dimethylbut-3-ene-1,2-diol?
2,3-dimethylbut-3-ene-1,2-diol has a molecular weight of 116.16 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbut-3-ene-1,2-diol is sourced from PubChem (CID 14713006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).