3-methoxyoct-7-yn-4-one

C9H14O2 — CID 116707208

IUPAC3-methoxyoct-7-yn-4-one
SMILESC#CCCC(=O)C(CC)OC
InChIInChI=1S/C9H14O2/c1-4-6-7-8(10)9(5-2)11-3/h1,9H,5-7H2,2-3H3
InChIKeyCKUOMEWQOFYIET-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.39
Rot. Bonds5

About 3-methoxyoct-7-yn-4-one

3-methoxyoct-7-yn-4-one (PubChem CID 116707208) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-methoxyoct-7-yn-4-one.

Molecular Properties

Compound Name3-methoxyoct-7-yn-4-one
PubChem CID116707208
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-methoxyoct-7-yn-4-one
SMILESC#CCCC(=O)C(CC)OC
InChIInChI=1S/C9H14O2/c1-4-6-7-8(10)9(5-2)11-3/h1,9H,5-7H2,2-3H3
InChIKeyCKUOMEWQOFYIET-UHFFFAOYSA-N
XLogP1.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2-methyloct-7-yn-4-one
CID 116708427
ethyl 5-methoxy-4-oxoheptanoate
CID 116727981
3-methoxypentan-2-one
CID 58979809
3-methoxy-1-propan-2-yloxypentan-2-one
CID 116707377
methane;3-methoxypentan-2-one
CID 158529059
5-methoxy-1-phenylheptan-4-one
CID 116707095
1-amino-3-methyloct-7-yn-4-one
CID 116594988
ethyl 2-methoxybutanoate
CID 59767959
4-methoxy-1-thiophen-2-ylhexan-3-one
CID 116707110
5-methoxynonan-4-one
CID 83225262
bis(but-3-ynyl) 2-ethylpropanedioate
CID 130209965
1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one
CID 162696946

Frequently Asked Questions

What is the IUPAC name of 3-methoxyoct-7-yn-4-one?
The IUPAC name of 3-methoxyoct-7-yn-4-one (CID 116707208) is 3-methoxyoct-7-yn-4-one.
What is the SMILES notation for 3-methoxyoct-7-yn-4-one?
The canonical SMILES for 3-methoxyoct-7-yn-4-one is C#CCCC(=O)C(CC)OC.
What is the InChIKey of 3-methoxyoct-7-yn-4-one?
The InChIKey is CKUOMEWQOFYIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-6-7-8(10)9(5-2)11-3/h1,9H,5-7H2,2-3H3.
What are the key properties of 3-methoxyoct-7-yn-4-one?
3-methoxyoct-7-yn-4-one has a molecular weight of 154.21 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxyoct-7-yn-4-one is sourced from PubChem (CID 116707208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).