4-chloro-2-methylbut-2-en-1-ol

C5H9ClO — CID 71386874

IUPAC4-chloro-2-methylbut-2-en-1-ol
SMILESCC(=CCCl)CO
InChIInChI=1S/C5H9ClO/c1-5(4-7)2-3-6/h2,7H,3-4H2,1H3
InChIKeyHHXQXMWEBNDXIA-UHFFFAOYSA-N
MW120.58 g/mol
LogP1.16
Rot. Bonds2

About 4-chloro-2-methylbut-2-en-1-ol

4-chloro-2-methylbut-2-en-1-ol (PubChem CID 71386874) has the molecular formula C5H9ClO and a molecular weight of 120.58 g/mol. Its IUPAC name is 4-chloro-2-methylbut-2-en-1-ol.

Molecular Properties

Compound Name4-chloro-2-methylbut-2-en-1-ol
PubChem CID71386874
Molecular FormulaC5H9ClO
Molecular Weight120.58 g/mol
Exact Mass120.03
IUPAC Name4-chloro-2-methylbut-2-en-1-ol
SMILESCC(=CCCl)CO
InChIInChI=1S/C5H9ClO/c1-5(4-7)2-3-6/h2,7H,3-4H2,1H3
InChIKeyHHXQXMWEBNDXIA-UHFFFAOYSA-N
XLogP1.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.58
LogP ≤ 51.16
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 4-chloro-2-methylbut-2-en-1-ol?
The IUPAC name of 4-chloro-2-methylbut-2-en-1-ol (CID 71386874) is 4-chloro-2-methylbut-2-en-1-ol.
What is the SMILES notation for 4-chloro-2-methylbut-2-en-1-ol?
The canonical SMILES for 4-chloro-2-methylbut-2-en-1-ol is CC(=CCCl)CO.
What is the InChIKey of 4-chloro-2-methylbut-2-en-1-ol?
The InChIKey is HHXQXMWEBNDXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO/c1-5(4-7)2-3-6/h2,7H,3-4H2,1H3.
What are the key properties of 4-chloro-2-methylbut-2-en-1-ol?
4-chloro-2-methylbut-2-en-1-ol has a molecular weight of 120.58 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylbut-2-en-1-ol is sourced from PubChem (CID 71386874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).