2-methylpent-1-en-4-yn-3-ol

C6H8O — CID 14412169

IUPAC2-methylpent-1-en-4-yn-3-ol
SMILESC#CC(O)C(=C)C
InChIInChI=1S/C6H8O/c1-4-6(7)5(2)3/h1,6-7H,2H2,3H3
InChIKeyCBYMOUVOSIZYAK-UHFFFAOYSA-N
MW96.13 g/mol
LogP0.56
Rot. Bonds1

About 2-methylpent-1-en-4-yn-3-ol

2-methylpent-1-en-4-yn-3-ol (PubChem CID 14412169) has the molecular formula C6H8O and a molecular weight of 96.13 g/mol. Its IUPAC name is 2-methylpent-1-en-4-yn-3-ol.

Molecular Properties

Compound Name2-methylpent-1-en-4-yn-3-ol
PubChem CID14412169
Molecular FormulaC6H8O
Molecular Weight96.13 g/mol
Exact Mass96.06
IUPAC Name2-methylpent-1-en-4-yn-3-ol
SMILESC#CC(O)C(=C)C
InChIInChI=1S/C6H8O/c1-4-6(7)5(2)3/h1,6-7H,2H2,3H3
InChIKeyCBYMOUVOSIZYAK-UHFFFAOYSA-N
XLogP0.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpent-1-en-4-yn-3-ol?
The IUPAC name of 2-methylpent-1-en-4-yn-3-ol (CID 14412169) is 2-methylpent-1-en-4-yn-3-ol.
What is the SMILES notation for 2-methylpent-1-en-4-yn-3-ol?
The canonical SMILES for 2-methylpent-1-en-4-yn-3-ol is C#CC(O)C(=C)C.
What is the InChIKey of 2-methylpent-1-en-4-yn-3-ol?
The InChIKey is CBYMOUVOSIZYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O/c1-4-6(7)5(2)3/h1,6-7H,2H2,3H3.
What are the key properties of 2-methylpent-1-en-4-yn-3-ol?
2-methylpent-1-en-4-yn-3-ol has a molecular weight of 96.13 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpent-1-en-4-yn-3-ol is sourced from PubChem (CID 14412169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).