3-methylbut-2-en-1-ol

C5H10O — CID 11173

IUPAC3-methylbut-2-en-1-ol
SMILESCC(C)=CCO
InChIInChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
InChIKeyASUAYTHWZCLXAN-UHFFFAOYSA-N
MW86.13 g/mol
LogP0.94
Rot. Bonds1

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

3-methylbut-2-en-1-ol (PubChem CID 11173) has the molecular formula C5H10O and a molecular weight of 86.13 g/mol. Its IUPAC name is 3-methylbut-2-en-1-ol.

Molecular Properties

Compound Name3-methylbut-2-en-1-ol
PubChem CID11173
Molecular FormulaC5H10O
Molecular Weight86.13 g/mol
Exact Mass86.07
IUPAC Name3-methylbut-2-en-1-ol
SMILESCC(C)=CCO
InChIInChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
InChIKeyASUAYTHWZCLXAN-UHFFFAOYSA-N
XLogP0.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.13
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-en-1-ol?
The IUPAC name of 3-methylbut-2-en-1-ol (CID 11173) is 3-methylbut-2-en-1-ol.
What is the SMILES notation for 3-methylbut-2-en-1-ol?
The canonical SMILES for 3-methylbut-2-en-1-ol is CC(C)=CCO.
What is the InChIKey of 3-methylbut-2-en-1-ol?
The InChIKey is ASUAYTHWZCLXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3.
What are the key properties of 3-methylbut-2-en-1-ol?
3-methylbut-2-en-1-ol has a molecular weight of 86.13 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-en-1-ol is sourced from PubChem (CID 11173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).