3-methyl(2,3-11C2)but-1-ene-1,1-diol

C5H10O2 — CID 89150203

IUPAC3-methyl(2,3-11C2)but-1-ene-1,1-diol
SMILESC[11CH](C)[11CH]=C(O)O
InChIInChI=1S/C5H10O2/c1-4(2)3-5(6)7/h3-4,6-7H,1-2H3/i3-1,4-1
InChIKeyNLJSOOYMEWHJJJ-QNGFNXCSSA-N
MW100.13 g/mol
LogP1.60
Rot. Bonds1

About 3-methyl(2,3-11C2)but-1-ene-1,1-diol

3-methyl(2,3-11C2)but-1-ene-1,1-diol (PubChem CID 89150203) has the molecular formula C5H10O2 and a molecular weight of 100.13 g/mol. Its IUPAC name is 3-methyl(2,3-11C2)but-1-ene-1,1-diol.

Molecular Properties

Compound Name3-methyl(2,3-11C2)but-1-ene-1,1-diol
PubChem CID89150203
Molecular FormulaC5H10O2
Molecular Weight100.13 g/mol
Exact Mass100.09
IUPAC Name3-methyl(2,3-11C2)but-1-ene-1,1-diol
SMILESC[11CH](C)[11CH]=C(O)O
InChIInChI=1S/C5H10O2/c1-4(2)3-5(6)7/h3-4,6-7H,1-2H3/i3-1,4-1
InChIKeyNLJSOOYMEWHJJJ-QNGFNXCSSA-N
XLogP1.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.13
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(Z)-2,5-dimethylhex-3-en-3-ol
CID 59212039
1-chloro-3-methylbut-1-en-1-ol
CID 141026738
(2Z,4E)-6-methylhepta-2,4-dien-4-ol
CID 88856291
(Z)-4-methylpent-2-en-2-amine
CID 154483305
hydrogen peroxide;2-methylpropanal
CID 174448714
(E)-1-chloro-1-fluoro-3-methylbut-1-ene
CID 23384730
2-acetyl-4-methylpent-2-enoic acid
CID 71401454
(Z)-2-hydroxy-N,4-dimethylpent-2-enimidoyl chloride
CID 139576170
2,6-dimethylhept-4-ene-1,4-diol
CID 173289430
(Z)-2,4-dimethylhex-3-ene
CID 5463169
2,3,5-trimethylhexa-1,3-diene
CID 572950
2,4-dimethylpent-2-en-1-ol
CID 54511819

Frequently Asked Questions

What is the IUPAC name of 3-methyl(2,3-11C2)but-1-ene-1,1-diol?
The IUPAC name of 3-methyl(2,3-11C2)but-1-ene-1,1-diol (CID 89150203) is 3-methyl(2,3-11C2)but-1-ene-1,1-diol.
What is the SMILES notation for 3-methyl(2,3-11C2)but-1-ene-1,1-diol?
The canonical SMILES for 3-methyl(2,3-11C2)but-1-ene-1,1-diol is C[11CH](C)[11CH]=C(O)O.
What is the InChIKey of 3-methyl(2,3-11C2)but-1-ene-1,1-diol?
The InChIKey is NLJSOOYMEWHJJJ-QNGFNXCSSA-N. The full InChI is InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h3-4,6-7H,1-2H3/i3-1,4-1.
What are the key properties of 3-methyl(2,3-11C2)but-1-ene-1,1-diol?
3-methyl(2,3-11C2)but-1-ene-1,1-diol has a molecular weight of 100.13 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl(2,3-11C2)but-1-ene-1,1-diol is sourced from PubChem (CID 89150203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).