hept-6-en-1-yn-3-one

C7H8O — CID 141427795

IUPAChept-6-en-1-yn-3-one
SMILESC#CC(=O)CCC=C
InChIInChI=1S/C7H8O/c1-3-5-6-7(8)4-2/h2-3H,1,5-6H2
InChIKeyFHLOJCCLLKFFTD-UHFFFAOYSA-N
MW108.14 g/mol
LogP1.15
Rot. Bonds3

About hept-6-en-1-yn-3-one

hept-6-en-1-yn-3-one (PubChem CID 141427795) has the molecular formula C7H8O and a molecular weight of 108.14 g/mol. Its IUPAC name is hept-6-en-1-yn-3-one.

Molecular Properties

Compound Namehept-6-en-1-yn-3-one
PubChem CID141427795
Molecular FormulaC7H8O
Molecular Weight108.14 g/mol
Exact Mass108.06
IUPAC Namehept-6-en-1-yn-3-one
SMILESC#CC(=O)CCC=C
InChIInChI=1S/C7H8O/c1-3-5-6-7(8)4-2/h2-3H,1,5-6H2
InChIKeyFHLOJCCLLKFFTD-UHFFFAOYSA-N
XLogP1.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hept-6-en-1-yn-3-one?
The IUPAC name of hept-6-en-1-yn-3-one (CID 141427795) is hept-6-en-1-yn-3-one.
What is the SMILES notation for hept-6-en-1-yn-3-one?
The canonical SMILES for hept-6-en-1-yn-3-one is C#CC(=O)CCC=C.
What is the InChIKey of hept-6-en-1-yn-3-one?
The InChIKey is FHLOJCCLLKFFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O/c1-3-5-6-7(8)4-2/h2-3H,1,5-6H2.
What are the key properties of hept-6-en-1-yn-3-one?
hept-6-en-1-yn-3-one has a molecular weight of 108.14 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-en-1-yn-3-one is sourced from PubChem (CID 141427795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).