1,1-dichloro-2-methylbut-3-en-2-ol

C5H8Cl2O — CID 119096410

IUPAC1,1-dichloro-2-methylbut-3-en-2-ol
SMILESC=CC(C)(O)C(Cl)Cl
InChIInChI=1S/C5H8Cl2O/c1-3-5(2,8)4(6)7/h3-4,8H,1H2,2H3
InChIKeyAJIQZOMCJULGBB-UHFFFAOYSA-N
MW155.02 g/mol
LogP1.73
Rot. Bonds2

About 1,1-dichloro-2-methylbut-3-en-2-ol

1,1-dichloro-2-methylbut-3-en-2-ol (PubChem CID 119096410) has the molecular formula C5H8Cl2O and a molecular weight of 155.02 g/mol. Its IUPAC name is 1,1-dichloro-2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name1,1-dichloro-2-methylbut-3-en-2-ol
PubChem CID119096410
Molecular FormulaC5H8Cl2O
Molecular Weight155.02 g/mol
Exact Mass154.00
IUPAC Name1,1-dichloro-2-methylbut-3-en-2-ol
SMILESC=CC(C)(O)C(Cl)Cl
InChIInChI=1S/C5H8Cl2O/c1-3-5(2,8)4(6)7/h3-4,8H,1H2,2H3
InChIKeyAJIQZOMCJULGBB-UHFFFAOYSA-N
XLogP1.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.02
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dichloro-2-methylbut-3-en-2-ol?
The IUPAC name of 1,1-dichloro-2-methylbut-3-en-2-ol (CID 119096410) is 1,1-dichloro-2-methylbut-3-en-2-ol.
What is the SMILES notation for 1,1-dichloro-2-methylbut-3-en-2-ol?
The canonical SMILES for 1,1-dichloro-2-methylbut-3-en-2-ol is C=CC(C)(O)C(Cl)Cl.
What is the InChIKey of 1,1-dichloro-2-methylbut-3-en-2-ol?
The InChIKey is AJIQZOMCJULGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl2O/c1-3-5(2,8)4(6)7/h3-4,8H,1H2,2H3.
What are the key properties of 1,1-dichloro-2-methylbut-3-en-2-ol?
1,1-dichloro-2-methylbut-3-en-2-ol has a molecular weight of 155.02 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-2-methylbut-3-en-2-ol is sourced from PubChem (CID 119096410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).