oct-1-en-7-yn-3-one

C8H10O — CID 24776159

IUPACoct-1-en-7-yn-3-one
SMILESC#CCCCC(=O)C=C
InChIInChI=1S/C8H10O/c1-3-5-6-7-8(9)4-2/h1,4H,2,5-7H2
InChIKeyXBMXBKKGQDPODH-UHFFFAOYSA-N
MW122.17 g/mol
LogP1.54
Rot. Bonds4

About oct-1-en-7-yn-3-one

oct-1-en-7-yn-3-one (PubChem CID 24776159) has the molecular formula C8H10O and a molecular weight of 122.17 g/mol. Its IUPAC name is oct-1-en-7-yn-3-one.

Molecular Properties

Compound Nameoct-1-en-7-yn-3-one
PubChem CID24776159
Molecular FormulaC8H10O
Molecular Weight122.17 g/mol
Exact Mass122.07
IUPAC Nameoct-1-en-7-yn-3-one
SMILESC#CCCCC(=O)C=C
InChIInChI=1S/C8H10O/c1-3-5-6-7-8(9)4-2/h1,4H,2,5-7H2
InChIKeyXBMXBKKGQDPODH-UHFFFAOYSA-N
XLogP1.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 oct-1-en-7-yn-3-one?
The IUPAC name of oct-1-en-7-yn-3-one (CID 24776159) is oct-1-en-7-yn-3-one.
What is the SMILES notation for oct-1-en-7-yn-3-one?
The canonical SMILES for oct-1-en-7-yn-3-one is C#CCCCC(=O)C=C.
What is the InChIKey of oct-1-en-7-yn-3-one?
The InChIKey is XBMXBKKGQDPODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O/c1-3-5-6-7-8(9)4-2/h1,4H,2,5-7H2.
What are the key properties of oct-1-en-7-yn-3-one?
oct-1-en-7-yn-3-one has a molecular weight of 122.17 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-en-7-yn-3-one is sourced from PubChem (CID 24776159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).