1-phenoxypent-1-yn-3-one

C11H10O2 — CID 67741683

IUPAC1-phenoxypent-1-yn-3-one
SMILESCCC(=O)C#COc1ccccc1
InChIInChI=1S/C11H10O2/c1-2-10(12)8-9-13-11-6-4-3-5-7-11/h3-7H,2H2,1H3
InChIKeyLIZNXWZUUVADKZ-UHFFFAOYSA-N
MW174.20 g/mol
LogP2.01
Rot. Bonds2

About 1-phenoxypent-1-yn-3-one

1-phenoxypent-1-yn-3-one (PubChem CID 67741683) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is 1-phenoxypent-1-yn-3-one.

Molecular Properties

Compound Name1-phenoxypent-1-yn-3-one
PubChem CID67741683
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name1-phenoxypent-1-yn-3-one
SMILESCCC(=O)C#COc1ccccc1
InChIInChI=1S/C11H10O2/c1-2-10(12)8-9-13-11-6-4-3-5-7-11/h3-7H,2H2,1H3
InChIKeyLIZNXWZUUVADKZ-UHFFFAOYSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-phenoxypent-1-yn-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl propanoate
CID 161258381
4-oxo-6-phenoxy-3-phenylhex-5-ynenitrile
CID 175231898
anisole;butan-2-one
CID 67379528
CID 161494205
CID 161494205
N-(2-phenoxyethynyl)propan-1-amine
CID 67826859
calcium;hydride;phenoxybenzene;propanoic acid;dihydrate
CID 173246790
4-phenoxybut-3-yn-2-ol
CID 130126710
anisole;propanamide
CID 159387798
anisole;1-phenylpropan-1-one;propan-2-one
CID 174786879
1-phenyl(111C)propan-1-one
CID 11159350
methane;phenyl cyanate;propane
CID 158347144
acetamide;phenyl propanoate
CID 175120271

Frequently Asked Questions

What is the IUPAC name of 1-phenoxypent-1-yn-3-one?
The IUPAC name of 1-phenoxypent-1-yn-3-one (CID 67741683) is 1-phenoxypent-1-yn-3-one.
What is the SMILES notation for 1-phenoxypent-1-yn-3-one?
The canonical SMILES for 1-phenoxypent-1-yn-3-one is CCC(=O)C#COc1ccccc1.
What is the InChIKey of 1-phenoxypent-1-yn-3-one?
The InChIKey is LIZNXWZUUVADKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2/c1-2-10(12)8-9-13-11-6-4-3-5-7-11/h3-7H,2H2,1H3.
What are the key properties of 1-phenoxypent-1-yn-3-one?
1-phenoxypent-1-yn-3-one has a molecular weight of 174.20 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxypent-1-yn-3-one is sourced from PubChem (CID 67741683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).