(E)-3-methylpent-2-en-4-yn-1-ol

C6H8O — CID 5367604

IUPAC(E)-3-methylpent-2-en-4-yn-1-ol
SMILESC#C/C(C)=C/CO
InChIInChI=1S/C6H8O/c1-3-6(2)4-5-7/h1,4,7H,5H2,2H3/b6-4+
InChIKeyZSJHASYJQIRSLE-GQCTYLIASA-N
MW96.13 g/mol
LogP0.56
Rot. Bonds1

About (E)-3-methylpent-2-en-4-yn-1-ol

(E)-3-methylpent-2-en-4-yn-1-ol (PubChem CID 5367604) has the molecular formula C6H8O and a molecular weight of 96.13 g/mol. Its IUPAC name is (E)-3-methylpent-2-en-4-yn-1-ol.

Molecular Properties

Compound Name(E)-3-methylpent-2-en-4-yn-1-ol
PubChem CID5367604
Molecular FormulaC6H8O
Molecular Weight96.13 g/mol
Exact Mass96.06
IUPAC Name(E)-3-methylpent-2-en-4-yn-1-ol
SMILESC#C/C(C)=C/CO
InChIInChI=1S/C6H8O/c1-3-6(2)4-5-7/h1,4,7H,5H2,2H3/b6-4+
InChIKeyZSJHASYJQIRSLE-GQCTYLIASA-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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methylpent-2-en-4-yn-1-ol?
The IUPAC name of (E)-3-methylpent-2-en-4-yn-1-ol (CID 5367604) is (E)-3-methylpent-2-en-4-yn-1-ol.
What is the SMILES notation for (E)-3-methylpent-2-en-4-yn-1-ol?
The canonical SMILES for (E)-3-methylpent-2-en-4-yn-1-ol is C#C/C(C)=C/CO.
What is the InChIKey of (E)-3-methylpent-2-en-4-yn-1-ol?
The InChIKey is ZSJHASYJQIRSLE-GQCTYLIASA-N. The full InChI is InChI=1S/C6H8O/c1-3-6(2)4-5-7/h1,4,7H,5H2,2H3/b6-4+.
What are the key properties of (E)-3-methylpent-2-en-4-yn-1-ol?
(E)-3-methylpent-2-en-4-yn-1-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 (E)-3-methylpent-2-en-4-yn-1-ol is sourced from PubChem (CID 5367604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).