oct-7-yn-2-one

C8H12O — CID 12600007

IUPACoct-7-yn-2-one
SMILESC#CCCCCC(C)=O
InChIInChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h1H,4-7H2,2H3
InChIKeyREYJZHHJFVWMSE-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.77
Rot. Bonds4

About oct-7-yn-2-one

oct-7-yn-2-one (PubChem CID 12600007) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is oct-7-yn-2-one.

Molecular Properties

Compound Nameoct-7-yn-2-one
PubChem CID12600007
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Nameoct-7-yn-2-one
SMILESC#CCCCCC(C)=O
InChIInChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h1H,4-7H2,2H3
InChIKeyREYJZHHJFVWMSE-UHFFFAOYSA-N
XLogP1.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oct-7-yn-2-one?
The IUPAC name of oct-7-yn-2-one (CID 12600007) is oct-7-yn-2-one.
What is the SMILES notation for oct-7-yn-2-one?
The canonical SMILES for oct-7-yn-2-one is C#CCCCCC(C)=O.
What is the InChIKey of oct-7-yn-2-one?
The InChIKey is REYJZHHJFVWMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h1H,4-7H2,2H3.
What are the key properties of oct-7-yn-2-one?
oct-7-yn-2-one has a molecular weight of 124.18 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for oct-7-yn-2-one is sourced from PubChem (CID 12600007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).