3-methylidenehex-5-yn-2-one

C7H8O — CID 10486810

IUPAC3-methylidenehex-5-yn-2-one
SMILESC#CCC(=C)C(C)=O
InChIInChI=1S/C7H8O/c1-4-5-6(2)7(3)8/h1H,2,5H2,3H3
InChIKeyLTTYUUOPHREZES-UHFFFAOYSA-N
MW108.14 g/mol
LogP1.15
Rot. Bonds2

About 3-methylidenehex-5-yn-2-one

3-methylidenehex-5-yn-2-one (PubChem CID 10486810) has the molecular formula C7H8O and a molecular weight of 108.14 g/mol. Its IUPAC name is 3-methylidenehex-5-yn-2-one.

Molecular Properties

Compound Name3-methylidenehex-5-yn-2-one
PubChem CID10486810
Molecular FormulaC7H8O
Molecular Weight108.14 g/mol
Exact Mass108.06
IUPAC Name3-methylidenehex-5-yn-2-one
SMILESC#CCC(=C)C(C)=O
InChIInChI=1S/C7H8O/c1-4-5-6(2)7(3)8/h1H,2,5H2,3H3
InChIKeyLTTYUUOPHREZES-UHFFFAOYSA-N
XLogP1.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylidenehex-5-yn-2-one?
The IUPAC name of 3-methylidenehex-5-yn-2-one (CID 10486810) is 3-methylidenehex-5-yn-2-one.
What is the SMILES notation for 3-methylidenehex-5-yn-2-one?
The canonical SMILES for 3-methylidenehex-5-yn-2-one is C#CCC(=C)C(C)=O.
What is the InChIKey of 3-methylidenehex-5-yn-2-one?
The InChIKey is LTTYUUOPHREZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O/c1-4-5-6(2)7(3)8/h1H,2,5H2,3H3.
What are the key properties of 3-methylidenehex-5-yn-2-one?
3-methylidenehex-5-yn-2-one has a molecular weight of 108.14 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidenehex-5-yn-2-one is sourced from PubChem (CID 10486810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).