1-methoxyoct-7-yn-4-one

C9H14O2 — CID 65092248

IUPAC1-methoxyoct-7-yn-4-one
SMILESC#CCCC(=O)CCCOC
InChIInChI=1S/C9H14O2/c1-3-4-6-9(10)7-5-8-11-2/h1H,4-8H2,2H3
InChIKeyCSQKWUZLQRUVAB-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.40
Rot. Bonds6

About 1-methoxyoct-7-yn-4-one

1-methoxyoct-7-yn-4-one (PubChem CID 65092248) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-methoxyoct-7-yn-4-one.

Molecular Properties

Compound Name1-methoxyoct-7-yn-4-one
PubChem CID65092248
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1-methoxyoct-7-yn-4-one
SMILESC#CCCC(=O)CCCOC
InChIInChI=1S/C9H14O2/c1-3-4-6-9(10)7-5-8-11-2/h1H,4-8H2,2H3
InChIKeyCSQKWUZLQRUVAB-UHFFFAOYSA-N
XLogP1.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxyoct-7-yn-4-one
CID 105100778
1-(2-methoxyethoxy)oct-7-yn-3-one
CID 102927462
1-(2-methoxyethylamino)hex-5-yn-2-one
CID 116591614
1-bromo-5-methoxypentan-2-one
CID 12794990
[3-(2-methoxyethylcarbamoyloxy)-2-(4-oxooct-7-ynoxy)propyl] 4-methoxybutanoate
CID 161281078
1-methoxynonan-4-one
CID 65091900
1-dimethoxyphosphorylhex-5-yn-2-one
CID 126455142
1-(dimethylamino)-6-methoxyhexan-3-one
CID 114854223
6-methoxy-3-oxohexanoic acid
CID 57018252
1-cyclopentyl-6-methoxyhexan-3-one
CID 115815614
1,1,1-trifluoro-7-methoxyheptan-4-one
CID 65092607
1,8-dimethoxyoctane-4,5-dione
CID 139993978

Frequently Asked Questions

What is the IUPAC name of 1-methoxyoct-7-yn-4-one?
The IUPAC name of 1-methoxyoct-7-yn-4-one (CID 65092248) is 1-methoxyoct-7-yn-4-one.
What is the SMILES notation for 1-methoxyoct-7-yn-4-one?
The canonical SMILES for 1-methoxyoct-7-yn-4-one is C#CCCC(=O)CCCOC.
What is the InChIKey of 1-methoxyoct-7-yn-4-one?
The InChIKey is CSQKWUZLQRUVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-4-6-9(10)7-5-8-11-2/h1H,4-8H2,2H3.
What are the key properties of 1-methoxyoct-7-yn-4-one?
1-methoxyoct-7-yn-4-one has a molecular weight of 154.21 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyoct-7-yn-4-one is sourced from PubChem (CID 65092248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).